SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 1109
            [topology] => 3<sup>3</sup>,4<sup>3</sup>T28
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(12)93]
            [space_group] => P2/m
            [pearson] => mP20
            [cn] => 3, 4 (1:1)
            [Year] => 2013
            [cn_sort] => 003-004-001-001-
            [topology_str] => 3<sup>3</sup>,4<sup>3</sup>T28
            [sp_atoms] => 
            [caid] => 266
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.357
            [e_gap] => 
            [energy] => 1.414
            [bulk_mod] => 154.6
            [shear_mod] => 118.2
            [vicker_hard] => 15.5
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1110
            [topology] => 3<sup>3</sup>,4<sup>3</sup>T28
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(12)93]
            [space_group] => P2/m
            [pearson] => mP20
            [cn] => 3, 4 (1:1)
            [Year] => 2013
            [cn_sort] => 003-004-001-001-
            [topology_str] => 3<sup>3</sup>,4<sup>3</sup>T28
            [sp_atoms] => 
            [caid] => 266
            [nn] => 1
            [name] => phaseI
            [pressure] => 0-100
            [density] => 2.34
            [e_gap] => 2.7
            [energy] => 
            [bulk_mod] => 186
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2013_Carbon_63_562_592
            [publ_year] => 2013
            [ref] => 
        )

)

SACADA Database Code: 266

Topology: 3³,4³T28

# of independent nodes (IN): 6
Transitivity: [6(12)93]
Space Group: P2/m
Pearson: mP20
Coordination Number (CN): 3, 4 (1:1)

Year: 2013

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
3³,4³T28 (SACADA #266)		2.357		1.414	154.6	118.2	15.5	SACADA¹
phaseI	0-100	2.34	2.7		186			doi: 10.1016/j.carbon.2013.06.086

Elasticity tensor (kBar)¹

4576.2643	258.9882	1025.3222	0.0000	-0.0000	-870.8466
258.9882	4543.7337	238.9578	-0.0000	0.0000	-137.1344
1025.3222	238.9578	2331.6641	0.0000	0.0000	-583.3071
0.0000	0.0000	0.0000	1109.9875	-251.1220	0.0000
0.0000	0.0000	0.0000	-251.1220	762.5036	-0.0000
-870.8466	-137.1344	-583.3071	0.0000	-0.0000	1125.6364

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