SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 2005
            [topology] => 4<sup>4</sup>T64-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4(11)(10)4]
            [space_group] => P2/n
            [pearson] => mP16
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T64-CA
            [sp_atoms] => 
            [caid] => 691
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.331
            [e_gap] => 
            [energy] => 0.483
            [bulk_mod] => 383.8
            [shear_mod] => 396.0
            [vicker_hard] => 72.2
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 2006
            [topology] => 4<sup>4</sup>T64-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4(11)(10)4]
            [space_group] => P2/n
            [pearson] => mP16
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T64-CA
            [sp_atoms] => 
            [caid] => 691
            [nn] => 1
            [name] => 4<sup>4</sup>T64-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: 691

Topology: 4⁴T64-CA

# of independent nodes (IN): 4
Transitivity: [4(11)(10)4]
Space Group: P2/n
Pearson: mP16
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
4⁴T64-CA (SACADA #691)		3.331		0.483	383.8	396.0	72.2	SACADA¹
4⁴T64-CA								doi: 10.1107/S205252062300255X

Elasticity tensor (kBar)¹

11116.0033	741.4372	526.2515	0.0000	-0.0000	408.6703
741.4372	9040.7022	814.4650	0.0000	-0.0000	-493.5643
526.2515	814.4650	10306.8832	0.0000	-0.0000	413.9487
0.0000	0.0000	0.0000	3198.8668	113.0097	0.0000
-0.0000	0.0000	-0.0000	113.0097	3137.2674	0.0000
408.6703	-493.5643	413.9487	0.0000	0.0000	4373.4973

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