SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1577
            [topology] => 4<sup>12</sup>T6
            [link_rcsr] => 
            [in_col] => 12
            [transitivity] => [(12)(24)(15)3]
            [space_group] => P1
            [pearson] => aP12
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>12</sup>T6
            [sp_atoms] => 
            [caid] => 477
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.325
            [e_gap] => 
            [energy] => 1.140
            [bulk_mod] => 372.0
            [shear_mod] => 385.1
            [vicker_hard] => 70.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1578
            [topology] => 4<sup>12</sup>T6
            [link_rcsr] => 
            [in_col] => 12
            [transitivity] => [(12)(24)(15)3]
            [space_group] => P1
            [pearson] => aP12
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>12</sup>T6
            [sp_atoms] => 
            [caid] => 477
            [nn] => 1
            [name] => G185
            [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: 477

Topology: 4¹²T6

# of independent nodes (IN): 12
Transitivity: [(12)(24)(15)3]
Space Group: P1
Pearson: aP12
Coordination Number (CN): 4

Year: 2017

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4¹²T6 (SACADA #477)		3.325		1.140	372.0	385.1	70.3	SACADA¹
G185								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

8234.7988	1315.4386	1212.3931	-193.7530	-75.3809	-113.8313
1315.4386	8671.8511	1489.5738	42.8903	241.1349	-104.3564
1212.3931	1489.5738	8610.7947	-16.4927	513.1497	-348.5449
-193.7530	42.8903	-16.4927	3729.0119	4.0074	244.9224
-75.3809	241.1349	513.1497	4.0074	4132.5804	22.0375
-113.8313	-104.3564	-348.5449	244.9224	22.0375	4331.1689

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.

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