SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 1437
            [topology] => 4<sup>3</sup>T175
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3675]
            [space_group] => Cmmm
            [pearson] => oS20
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>3</sup>T175
            [sp_atoms] => 
            [caid] => 407
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.290
            [e_gap] => 
            [energy] => 0.920
            [bulk_mod] => 366.1
            [shear_mod] => 373.6
            [vicker_hard] => 67.8
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1438
            [topology] => 4<sup>3</sup>T175
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3675]
            [space_group] => Cmmm
            [pearson] => oS20
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>3</sup>T175
            [sp_atoms] => 
            [caid] => 407
            [nn] => 1
            [name] => G100
            [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: 407

Topology: 4³T175

# of independent nodes (IN): 3
Transitivity: [3675]
Space Group: Cmmm
Pearson: oS20
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
4³T175 (SACADA #407)		3.290		0.920	366.1	373.6	67.8	SACADA¹
G100								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

10947.7932	1130.2861	19.2770	0.0000	-0.0000	0.0000
1130.2861	8900.3007	166.9715	0.0000	-0.0000	0.0000
19.2770	166.9715	10575.2770	-0.0000	0.0000	-0.0000
0.0000	0.0000	-0.0000	4675.4126	0.0000	0.0000
-0.0000	-0.0000	-0.0000	0.0000	1875.1021	0.0000
0.0000	0.0000	-0.0000	0.0000	0.0000	3706.2117

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