SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1917
            [topology] => 4<sup>4</sup>T13-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4842]
            [space_group] => R-3
            [pearson] => hR48
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T13-CA
            [sp_atoms] => 
            [caid] => 647
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.330
            [e_gap] => 
            [energy] => 0.269
            [bulk_mod] => 406.4
            [shear_mod] => 426.9
            [vicker_hard] => 78.4
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1918
            [topology] => 4<sup>4</sup>T13-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4842]
            [space_group] => R-3
            [pearson] => hR48
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T13-CA
            [sp_atoms] => 
            [caid] => 647
            [nn] => 1
            [name] => 4<sup>4</sup>T13-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: 647

Topology: 4⁴T13-CA

# of independent nodes (IN): 4
Transitivity: [4842]
Space Group: R-3
Pearson: hR48
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
4⁴T13-CA (SACADA #647)		3.330		0.269	406.4	426.9	78.4	SACADA¹
4⁴T13-CA								doi: 10.1107/S205252062300255X

Elasticity tensor (kBar)¹

10630.1530	875.6513	1078.1310	2.6763	320.1778	-151.8647
875.6513	10619.4574	1077.5738	0.7193	-319.7913	154.1874
1078.1310	1077.5738	9309.9869	15.9807	0.1432	-3.9917
2.6763	0.7193	15.9807	4877.6218	158.1380	322.1730
320.1778	-319.7913	0.1432	158.1380	3742.3005	4.9405
-151.8647	154.1874	-3.9917	322.1730	4.9405	3746.9276

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