SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1971
            [topology] => 4<sup>4</sup>T42-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4(11)(11)6]
            [space_group] => Pmna
            [pearson] => oP28
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T42-CA
            [sp_atoms] => 
            [caid] => 674
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.490
            [e_gap] => 
            [energy] => 0.390
            [bulk_mod] => 419.4
            [shear_mod] => 479.8
            [vicker_hard] => 90.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1972
            [topology] => 4<sup>4</sup>T42-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4(11)(11)6]
            [space_group] => Pmna
            [pearson] => oP28
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T42-CA
            [sp_atoms] => 
            [caid] => 674
            [nn] => 1
            [name] => 4<sup>4</sup>T42-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: 674

Topology: 4⁴T42-CA

# of independent nodes (IN): 4
Transitivity: [4(11)(11)6]
Space Group: Pmna
Pearson: oP28
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
4⁴T42-CA (SACADA #674)		3.490		0.390	419.4	479.8	90.3	SACADA¹
4⁴T42-CA								doi: 10.1107/S205252062300255X

Elasticity tensor (kBar)¹

10859.3858	470.4677	797.8939	0.0000	-0.0000	0.0000
470.4677	11818.5290	115.8281	0.0000	0.0000	0.0000
797.8939	115.8281	12324.9410	0.0000	0.0000	0.0000
0.0000	0.0000	-0.0000	3981.2405	0.0000	0.0000
-0.0000	0.0000	0.0000	0.0000	4479.8073	0.0000
0.0000	0.0000	0.0000	0.0000	0.0000	4557.5926

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