SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1915
            [topology] => 4<sup>4</sup>T12-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4842]
            [space_group] => R-3c
            [pearson] => hR96
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T12-CA
            [sp_atoms] => 
            [caid] => 646
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.300
            [e_gap] => 
            [energy] => 0.278
            [bulk_mod] => 395.2
            [shear_mod] => 420.8
            [vicker_hard] => 77.7
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1916
            [topology] => 4<sup>4</sup>T12-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4842]
            [space_group] => R-3c
            [pearson] => hR96
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T12-CA
            [sp_atoms] => 
            [caid] => 646
            [nn] => 1
            [name] => 4<sup>4</sup>T12-CA
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2023_ActaCrystB_79
            [publ_year] => 2023
            [ref] => doi:&nbsp;<a href="http://doi.org/10.1107/S205252062300255X" target="_blank">10.1107/S205252062300255X</a>
        )

)

SACADA Database Code: 646

Topology: 4⁴T12-CA

# of independent nodes (IN): 4
Transitivity: [4842]
Space Group: R-3c
Pearson: hR96
Coordination Number (CN): 4

Year: 2023

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4⁴T12-CA (SACADA #646)		3.300		0.278	395.2	420.8	77.7	SACADA¹
4⁴T12-CA								doi: 10.1107/S205252062300255X

Elasticity tensor (kBar)¹

10414.3001	789.0998	907.7694	1.4774	-241.8986	0.7462
789.0998	10422.3483	906.9197	0.9558	242.6779	1.1609
907.7694	906.9197	9549.9505	7.5849	-0.6516	-3.4298
1.4774	0.9558	7.5849	4815.9091	0.2853	-242.3680
-241.8986	242.6779	-0.6516	0.2853	3590.4331	0.6512
0.7462	1.1609	-3.4298	-242.3680	0.6512	3592.3456

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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© 2016 – 2025 SCTMS

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