SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 1599
            [topology] => 4<sup>6</sup>T43
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(14)(14)6]
            [space_group] => P2
            [pearson] => mP12
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T43
            [sp_atoms] => 
            [caid] => 488
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.491
            [e_gap] => 
            [energy] => 0.944
            [bulk_mod] => 397.3
            [shear_mod] => 462.5
            [vicker_hard] => 87.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1600
            [topology] => 4<sup>6</sup>T43
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(14)(14)6]
            [space_group] => P2
            [pearson] => mP12
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T43
            [sp_atoms] => 
            [caid] => 488
            [nn] => 1
            [name] => G197
            [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: 488

Topology: 4⁶T43

# of independent nodes (IN): 6
Transitivity: [6(14)(14)6]
Space Group: P2
Pearson: mP12
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
4⁶T43 (SACADA #488)		3.491		0.944	397.3	462.5	87.3	SACADA¹
G197								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

10984.1656	373.1110	510.0305	0.0000	-0.0000	-328.1400
373.1110	11548.5811	528.0441	0.0000	-0.0000	-27.2636
510.0305	528.0441	10424.9132	0.0000	0.0000	264.8283
0.0000	0.0000	0.0000	4738.0967	37.7531	0.0000
-0.0000	-0.0000	0.0000	37.7531	4049.0871	0.0000
-328.1400	-27.2636	264.8283	-0.0000	0.0000	3996.1033

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