SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1364
            [topology] => 4<sup>5</sup>T50
            [link_rcsr] => 
            [in_col] => 5
            [transitivity] => [5(12)72]
            [space_group] => P-1
            [pearson] => aP10
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>5</sup>T50
            [sp_atoms] => 
            [caid] => 371
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.260
            [e_gap] => 
            [energy] => 0.990
            [bulk_mod] => 373.0
            [shear_mod] => 374.1
            [vicker_hard] => 67.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1365
            [topology] => 4<sup>5</sup>T50
            [link_rcsr] => 
            [in_col] => 5
            [transitivity] => [5(12)72]
            [space_group] => P-1
            [pearson] => aP10
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>5</sup>T50
            [sp_atoms] => 
            [caid] => 371
            [nn] => 1
            [name] => G35
            [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: 371

Topology: 4⁵T50

# of independent nodes (IN): 5
Transitivity: [5(12)72]
Space Group: P-1
Pearson: aP10
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
4⁵T50 (SACADA #371)		3.260		0.990	373.0	374.1	67.3	SACADA¹
G35								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

8570.1963	1335.5139	914.1962	327.0830	199.8969	16.8386
1335.5139	8531.9292	1289.6847	492.7908	155.1040	141.3237
914.1962	1289.6847	9410.3609	16.2769	-297.7257	-14.4539
327.0830	492.7908	16.2769	3695.5367	-247.2421	6.6613
199.8969	155.1040	-297.7257	-247.2421	4082.7750	172.0651
16.8386	141.3237	-14.4539	6.6613	172.0651	3346.2782

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