SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 1659
            [topology] => 4<sup>3</sup>T190
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3663]
            [space_group] => Pmma
            [pearson] => oP10
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>3</sup>T190
            [sp_atoms] => 
            [caid] => 518
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.357
            [e_gap] => 
            [energy] => 0.802
            [bulk_mod] => 393.5
            [shear_mod] => 412.6
            [vicker_hard] => 75.7
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1660
            [topology] => 4<sup>3</sup>T190
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3663]
            [space_group] => Pmma
            [pearson] => oP10
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>3</sup>T190
            [sp_atoms] => 
            [caid] => 518
            [nn] => 1
            [name] => G237
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2017_ChemPhysChem_18_873
            [publ_year] => 2017
            [ref] => 
        )

)

SACADA Database Code: 518

Topology: 4³T190

# of independent nodes (IN): 3
Transitivity: [3663]
Space Group: Pmma
Pearson: oP10
Coordination Number (CN): 4

Year: 2017

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
4³T190 (SACADA #518)		3.357		0.802	393.5	412.6	75.7	SACADA¹
G237								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

10756.7973	517.6084	737.8024	0.0000	-0.0000	-0.0000
517.6084	9583.2773	2196.3421	0.0000	-0.0000	0.0000
737.8024	2196.3421	8228.5554	-0.0000	-0.0000	-0.0000
0.0000	0.0000	-0.0000	4014.6100	0.0000	0.0000
-0.0000	-0.0000	0.0000	0.0000	3887.7453	0.0000
-0.0000	0.0000	-0.0000	0.0000	0.0000	4577.9926

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 – 2025 SCTMS

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