SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 1987
            [topology] => 4<sup>4</sup>T53-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4(12)(12)6]
            [space_group] => P2221
            [pearson] => oP16
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T53-CA
            [sp_atoms] => 
            [caid] => 682
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.493
            [e_gap] => 
            [energy] => 0.364
            [bulk_mod] => 421.5
            [shear_mod] => 482.7
            [vicker_hard] => 90.9
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1988
            [topology] => 4<sup>4</sup>T53-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4(12)(12)6]
            [space_group] => P2221
            [pearson] => oP16
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T53-CA
            [sp_atoms] => 
            [caid] => 682
            [nn] => 1
            [name] => 4<sup>4</sup>T53-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: 682

Topology: 4⁴T53-CA

# of independent nodes (IN): 4
Transitivity: [4(12)(12)6]
Space Group: P2221
Pearson: oP16
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
4⁴T53-CA (SACADA #682)		3.493		0.364	421.5	482.7	90.9	SACADA¹
4⁴T53-CA								doi: 10.1107/S205252062300255X

Elasticity tensor (kBar)¹

11803.9417	436.1489	190.4894	0.0000	0.0000	0.0000
436.1489	10920.4058	828.2711	-0.0000	0.0000	0.0000
190.4894	828.2711	12341.7548	0.0000	0.0000	0.0000
0.0000	-0.0000	0.0000	3970.6252	-0.0000	0.0000
0.0000	0.0000	0.0000	-0.0000	4629.1498	-0.0000
0.0000	-0.0000	0.0000	0.0000	-0.0000	4562.4086

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 – 2024 SCTMS

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