SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1987
            [topology] => 4<sup>4</sup>T53-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4(12)(12)6]
            [space_group] => P2221
            [pearson] => oP16
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T53-CA
            [sp_atoms] => 
            [caid] => 682
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.493
            [e_gap] => 
            [energy] => 0.364
            [bulk_mod] => 421.5
            [shear_mod] => 482.7
            [vicker_hard] => 90.9
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1988
            [topology] => 4<sup>4</sup>T53-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4(12)(12)6]
            [space_group] => P2221
            [pearson] => oP16
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T53-CA
            [sp_atoms] => 
            [caid] => 682
            [nn] => 1
            [name] => 4<sup>4</sup>T53-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: 682

Topology: 4⁴T53-CA

# of independent nodes (IN): 4
Transitivity: [4(12)(12)6]
Space Group: P2221
Pearson: oP16
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
4⁴T53-CA (SACADA #682)		3.493		0.364	421.5	482.7	90.9	SACADA¹
4⁴T53-CA								doi: 10.1107/S205252062300255X

Elasticity tensor (kBar)¹

11803.9417	436.1489	190.4894	0.0000	0.0000	0.0000
436.1489	10920.4058	828.2711	-0.0000	0.0000	0.0000
190.4894	828.2711	12341.7548	0.0000	0.0000	0.0000
0.0000	-0.0000	0.0000	3970.6252	-0.0000	0.0000
0.0000	0.0000	0.0000	-0.0000	4629.1498	-0.0000
0.0000	-0.0000	0.0000	0.0000	-0.0000	4562.4086

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