SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1583
            [topology] => 4<sup>12</sup>T7
            [link_rcsr] => 
            [in_col] => 12
            [transitivity] => [(12)(24)(23)(11)]
            [space_group] => P1
            [pearson] => aP12
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>12</sup>T7
            [sp_atoms] => 
            [caid] => 480
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.254
            [e_gap] => 
            [energy] => 1.481
            [bulk_mod] => 313.1
            [shear_mod] => 310.5
            [vicker_hard] => 55.5
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1584
            [topology] => 4<sup>12</sup>T7
            [link_rcsr] => 
            [in_col] => 12
            [transitivity] => [(12)(24)(23)(11)]
            [space_group] => P1
            [pearson] => aP12
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>12</sup>T7
            [sp_atoms] => 
            [caid] => 480
            [nn] => 1
            [name] => G188
            [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: 480

Topology: 4¹²T7

# of independent nodes (IN): 12
Transitivity: [(12)(24)(23)(11)]
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
4¹²T7 (SACADA #480)		3.254		1.481	313.1	310.5	55.5	SACADA¹
G188								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

8117.2072	1187.7373	795.4352	-447.0285	-69.3425	-173.3388
1187.7373	7638.6510	1041.0965	-498.4230	50.5282	-86.1138
795.4352	1041.0965	6531.8566	-294.2774	213.7030	114.7656
-447.0285	-498.4230	-294.2774	3704.2709	91.5335	39.5709
-69.3425	50.5282	213.7030	91.5335	2637.2584	-518.0788
-173.3388	-86.1138	114.7656	39.5709	-518.0788	2898.6611

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