SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 1933
            [topology] => 4<sup>4</sup>T20-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4(11)(11)5]
            [space_group] => Pnma
            [pearson] => oP32
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T20-CA
            [sp_atoms] => 
            [caid] => 655
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.341
            [e_gap] => 
            [energy] => 0.241
            [bulk_mod] => 407.0
            [shear_mod] => 426.5
            [vicker_hard] => 78.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1934
            [topology] => 4<sup>4</sup>T20-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4(11)(11)5]
            [space_group] => Pnma
            [pearson] => oP32
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T20-CA
            [sp_atoms] => 
            [caid] => 655
            [nn] => 1
            [name] => 4<sup>4</sup>T20-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: 655

Topology: 4⁴T20-CA

# of independent nodes (IN): 4
Transitivity: [4(11)(11)5]
Space Group: Pnma
Pearson: oP32
Coordination Number (CN): 4

Year: 2023

Download CIF File

Download PDF report

Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4⁴T20-CA (SACADA #655)		3.341		0.241	407.0	426.5	78.3	SACADA¹
4⁴T20-CA								doi: 10.1107/S205252062300255X

Elasticity tensor (kBar)¹

9440.0805	892.6674	1994.3714	-0.0000	-0.0000	-0.0000
892.6674	10889.5981	199.4105	0.0000	-0.0000	0.0000
1994.3714	199.4105	10127.9967	0.0000	0.0000	0.0000
0.0000	-0.0000	0.0000	3565.6782	-0.0000	0.0000
-0.0000	-0.0000	0.0000	-0.0000	4163.9499	-0.0000
-0.0000	0.0000	0.0000	0.0000	-0.0000	4679.4345

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.

Click here for more details

© 2016 – 2025 SCTMS

Team References support@sacada.info Cite this: Angew. Chem. Int. Ed. 2016, 55, 10962–10976