SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1889
            [topology] => 4<sup>3</sup>T191-CA
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3553]
            [space_group] => Ibca
            [pearson] => oI32
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^3T191-CA
            [sp_atoms] => 
            [caid] => 633
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.483
            [e_gap] => 
            [energy] => 0.477
            [bulk_mod] => 417.2
            [shear_mod] => 454.9
            [vicker_hard] => 84.6
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1890
            [topology] => 4<sup>3</sup>T191-CA
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => [3553]
            [space_group] => Ibca
            [pearson] => oI32
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^3T191-CA
            [sp_atoms] => 
            [caid] => 633
            [nn] => 1
            [name] => 4<sup>3</sup>T191-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: 633

Topology: 4³T191-CA

# of independent nodes (IN): 3
Transitivity: [3553]
Space Group: Ibca
Pearson: oI32
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
4³T191-CA (SACADA #633)		3.483		0.477	417.2	454.9	84.6	SACADA¹
4³T191-CA								doi: 10.1107/S205252062300255X

Elasticity tensor (kBar)¹

8727.4870	1710.6785	550.5251	2.7112	0.4984	-2.4207
1710.6785	10184.1134	807.9318	1.2452	0.1981	-0.5942
550.5251	807.9318	12752.3015	1.3422	-0.3354	0.0480
2.7112	1.2452	1.3422	4187.0705	-1.0871	-0.8258
0.4984	0.1981	-0.3354	-1.0871	5127.9910	1.8777
-2.4207	-0.5942	0.0480	-0.8258	1.8777	4165.6506

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