SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1925
            [topology] => 4<sup>4</sup>T17-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4852]
            [space_group] => Pnma
            [pearson] => oP24
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T17-CA
            [sp_atoms] => 
            [caid] => 651
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.406
            [e_gap] => 
            [energy] => 0.221
            [bulk_mod] => 418.8
            [shear_mod] => 483.9
            [vicker_hard] => 91.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1926
            [topology] => 4<sup>4</sup>T17-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4852]
            [space_group] => Pnma
            [pearson] => oP24
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T17-CA
            [sp_atoms] => 
            [caid] => 651
            [nn] => 1
            [name] => 4<sup>4</sup>T17-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: 651

Topology: 4⁴T17-CA

# of independent nodes (IN): 4
Transitivity: [4852]
Space Group: Pnma
Pearson: oP24
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
4⁴T17-CA (SACADA #651)		3.406		0.221	418.8	483.9	91.3	SACADA¹
4⁴T17-CA								doi: 10.1107/S205252062300255X

Elasticity tensor (kBar)¹

10687.0500	525.5802	342.0364	0.0000	-0.0000	-0.0000
525.5802	12364.3903	574.6798	-0.0000	-0.0000	0.0000
342.0364	574.6798	11839.0842	-0.0000	0.0000	-0.0000
-0.0000	0.0000	-0.0000	4385.7468	-0.0000	-0.0000
-0.0000	0.0000	0.0000	-0.0000	4781.4466	0.0000
0.0000	0.0000	-0.0000	-0.0000	0.0000	4083.8887

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