SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1975
            [topology] => 4<sup>4</sup>T45-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4(11)(11)6]
            [space_group] => C2/m
            [pearson] => mS28
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T45-CA
            [sp_atoms] => 
            [caid] => 676
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.481
            [e_gap] => 
            [energy] => 0.375
            [bulk_mod] => 415.5
            [shear_mod] => 481.5
            [vicker_hard] => 90.9
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1976
            [topology] => 4<sup>4</sup>T45-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4(11)(11)6]
            [space_group] => C2/m
            [pearson] => mS28
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T45-CA
            [sp_atoms] => 
            [caid] => 676
            [nn] => 1
            [name] => 4<sup>4</sup>T45-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: 676

Topology: 4⁴T45-CA

# of independent nodes (IN): 4
Transitivity: [4(11)(11)6]
Space Group: C2/m
Pearson: mS28
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
4⁴T45-CA (SACADA #676)		3.481		0.375	415.5	481.5	90.9	SACADA¹
4⁴T45-CA								doi: 10.1107/S205252062300255X

Elasticity tensor (kBar)¹

12572.2367	756.4400	212.2825	-0.0000	-0.0000	410.2413
756.4400	10810.4799	289.9254	0.0000	-0.0000	-6.4654
212.2825	289.9254	11570.9203	0.0000	-0.0000	-88.7619
-0.0000	0.0000	-0.0000	4631.9926	60.2404	-0.0000
-0.0000	0.0000	0.0000	60.2404	3950.7802	-0.0000
410.2413	-6.4654	-88.7619	0.0000	-0.0000	4501.8184

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