SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 2011
            [topology] => 4<sup>4</sup>T67-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4(11)61]
            [space_group] => C2/c
            [pearson] => mS32
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T67-CA
            [sp_atoms] => 
            [caid] => 694
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.492
            [e_gap] => 
            [energy] => 0.380
            [bulk_mod] => 406.9
            [shear_mod] => 480.8
            [vicker_hard] => 91.0
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 2012
            [topology] => 4<sup>4</sup>T67-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4(11)61]
            [space_group] => C2/c
            [pearson] => mS32
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T67-CA
            [sp_atoms] => 
            [caid] => 694
            [nn] => 1
            [name] => 4<sup>4</sup>T67-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: 694

Topology: 4⁴T67-CA

# of independent nodes (IN): 4
Transitivity: [4(11)61]
Space Group: C2/c
Pearson: mS32
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
4⁴T67-CA (SACADA #694)		3.492		0.380	406.9	480.8	91.0	SACADA¹
4⁴T67-CA								doi: 10.1107/S205252062300255X

Elasticity tensor (kBar)¹

11590.1916	288.6792	876.9131	0.0000	-0.0000	359.5606
288.6792	11400.7938	720.9816	0.0000	-0.0000	-300.7160
876.9131	720.9816	9902.2752	-0.0000	0.0000	-319.0634
0.0000	0.0000	-0.0000	4705.1271	-357.9943	0.0000
-0.0000	-0.0000	0.0000	-357.9943	4887.3433	0.0000
359.5606	-300.7160	-319.0634	-0.0000	0.0000	4217.4213

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