SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 567
            [topology] => cfc
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2333]
            [space_group] => P63/mmc
            [pearson] => hP12
            [cn] => 2, 4 (1:2)
            [Year] => 2014
            [cn_sort] => 002-004-001-002-
            [topology_str] => cfc
            [sp_atoms] => +
            [caid] => 112
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.011
            [e_gap] => 
            [energy] => 1.331
            [bulk_mod] => 320.2
            [shear_mod] => 152.1
            [vicker_hard] => 20.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 568
            [topology] => cfc
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2333]
            [space_group] => P63/mmc
            [pearson] => hP12
            [cn] => 2, 4 (1:2)
            [Year] => 2014
            [cn_sort] => 002-004-001-002-
            [topology_str] => cfc
            [sp_atoms] => +
            [caid] => 112
            [nn] => 1
            [name] => 4HYD
            [pressure] => 
            [density] => 3.1
            [e_gap] => Metal
            [energy] => 
            [bulk_mod] => 313.8
            [shear_mod] => 165.4
            [vicker_hard] => 59.3
            [ref_file] => /References/2014_DiamRelMat_15_yne_dia
            [publ_year] => 2014
            [ref] => 
        )

)

SACADA Database Code: 112

Topology: cfc (Allotrope with "sp" atoms)

# of independent nodes (IN): 2
Transitivity: [2333]
Space Group: P63/mmc
Pearson: hP12
Coordination Number (CN): 2, 4 (1:2)

Year: 2014

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
cfc (SACADA #112)		3.011		1.331	320.2	152.1	20.3	SACADA¹
4HYD		3.1	Metal		313.8	165.4	59.3	doi: 10.1016/j.diamond.2014.04.005

Elasticity tensor (kBar)¹

6491.9956	645.8243	656.0115	0.0000	0.0000	-0.0000
645.8243	6491.9956	656.0115	0.0000	-0.0000	0.0000
656.0115	656.0115	13471.1028	0.0000	-0.0000	-0.0000
0.0000	0.0000	0.0000	2923.0856	-0.0000	0.0000
0.0000	-0.0000	-0.0000	-0.0000	317.6856	0.0000
-0.0000	0.0000	-0.0000	0.0000	0.0000	317.6856

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