SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 673
            [topology] => 4<sup>2</sup>T110
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2773]
            [space_group] => Cmcm
            [pearson] => oS32
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => 4<sup>2</sup>T110
            [sp_atoms] => 
            [caid] => 144
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.450
            [e_gap] => 
            [energy] => 0.699
            [bulk_mod] => 430.0
            [shear_mod] => 478.8
            [vicker_hard] => 89.6
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 674
            [topology] => 4<sup>2</sup>T110
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2773]
            [space_group] => Cmcm
            [pearson] => oS32
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => 4<sup>2</sup>T110
            [sp_atoms] => 
            [caid] => 144
            [nn] => 1
            [name] => A4-A2B2
            [pressure] => 
            [density] => 3.397
            [e_gap] => 3.271
            [energy] => 
            [bulk_mod] => 413.62
            [shear_mod] => 
            [vicker_hard] => 83.18
            [ref_file] => /References/2012_JSuperHardMat_34_386
            [publ_year] => 2012
            [ref] => 
        )

    [2] => Array
        (
            [id] => 675
            [topology] => 4<sup>2</sup>T110
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2773]
            [space_group] => Cmcm
            [pearson] => oS32
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => 4<sup>2</sup>T110
            [sp_atoms] => 
            [caid] => 144
            [nn] => 2
            [name] => A4-A2B2
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2012_PCCP_He_4superhard
            [publ_year] => 2012
            [ref] => 
        )

    [3] => Array
        (
            [id] => 676
            [topology] => 4<sup>2</sup>T110
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2773]
            [space_group] => Cmcm
            [pearson] => oS32
            [cn] => 4
            [Year] => 2012
            [cn_sort] => 004-
            [topology_str] => 4<sup>2</sup>T110
            [sp_atoms] => 
            [caid] => 144
            [nn] => 3
            [name] => Cmca
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2015PhysRevB91_214104
            [publ_year] => 2015
            [ref] => 
        )

)

SACADA Database Code: 144

Topology: 4²T110

# of independent nodes (IN): 2
Transitivity: [2773]
Space Group: Cmcm
Pearson: oS32
Coordination Number (CN): 4

Year: 2012

Download CIF File

Download PDF report

Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4²T110 (SACADA #144)		3.450		0.699	430.0	478.8	89.6	SACADA¹
A4-A2B2		3.397	3.271		413.62		83.18	doi: 10.3103/s1063457612060123
A4-A2B2								doi: 10.1039/c2cp40531h
Cmca								doi: 10.1103/PhysRevB.91.214104

Elasticity tensor (kBar)¹

11209.3783	718.5051	452.9481	0.0000	-0.0000	0.0000
718.5051	11164.6043	1127.3640	-0.0000	-0.0000	0.0000
452.9481	1127.3640	11743.3006	-0.0000	0.0000	-0.0000
0.0000	0.0000	-0.0000	3874.9735	-0.0000	0.0000
-0.0000	0.0000	0.0000	0.0000	5226.4728	0.0000
0.0000	-0.0000	0.0000	0.0000	0.0000	4432.0783

¹ We apply the density functional theory (DFT) approach by using the Vienna Ab Initio Simulation Package (VASP) to calculate the total energy and properties of carbon allotropes.

Click here for more details

© 2016 – 2024 SCTMS

Team References support@sacada.info Cite this: Angew. Chem. Int. Ed. 2016, 55, 10962–10976