SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 1949
            [topology] => 4<sup>4</sup>T29-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4961]
            [space_group] => Pmn21
            [pearson] => oP16
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T29-CA
            [sp_atoms] => 
            [caid] => 663
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.095
            [e_gap] => 
            [energy] => 0.425
            [bulk_mod] => 369.4
            [shear_mod] => 317.9
            [vicker_hard] => 49.8
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1950
            [topology] => 4<sup>4</sup>T29-CA
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4961]
            [space_group] => Pmn21
            [pearson] => oP16
            [cn] => 4
            [Year] => 2023
            [cn_sort] => 004-
            [topology_str] => 4^4T29-CA
            [sp_atoms] => 
            [caid] => 663
            [nn] => 1
            [name] => 4<sup>4</sup>T29-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: 663

Topology: 4⁴T29-CA

# of independent nodes (IN): 4
Transitivity: [4961]
Space Group: Pmn21
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
4⁴T29-CA (SACADA #663)		3.095		0.425	369.4	317.9	49.8	SACADA¹
4⁴T29-CA								doi: 10.1107/S205252062300255X

Elasticity tensor (kBar)¹

9487.0847	1143.2192	1137.9000	-0.0000	-0.0000	-0.0000
1143.2192	8132.0679	1446.6582	0.0000	-0.0000	-0.0000
1137.9000	1446.6582	8209.3836	0.0000	-0.0000	0.0000
-0.0000	0.0000	-0.0000	3198.9377	0.0000	-0.0000
0.0000	-0.0000	-0.0000	0.0000	2062.0377	-0.0000
-0.0000	-0.0000	0.0000	-0.0000	-0.0000	3690.3531

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