SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 1119
            [topology] => 3<sup>4</sup>,4<sup>2</sup>T38
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => -
            [space_group] => Cmcm
            [pearson] => oS72
            [cn] => 3, 4 (2:1)
            [Year] => 2015
            [cn_sort] => 003-004-002-001-
            [topology_str] => 3<sup>4</sup>,4<sup>2</sup>T38
            [sp_atoms] => 
            [caid] => 271
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.218
            [e_gap] => 
            [energy] => 0.733
            [bulk_mod] => 255.2
            [shear_mod] => 196.3
            [vicker_hard] => 26.0
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1120
            [topology] => 3<sup>4</sup>,4<sup>2</sup>T38
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => -
            [space_group] => Cmcm
            [pearson] => oS72
            [cn] => 3, 4 (2:1)
            [Year] => 2015
            [cn_sort] => 003-004-002-001-
            [topology_str] => 3<sup>4</sup>,4<sup>2</sup>T38
            [sp_atoms] => 
            [caid] => 271
            [nn] => 1
            [name] => Orth-C72
            [pressure] => 0-20
            [density] => 2.262
            [e_gap] => 1.74
            [energy] => 
            [bulk_mod] => 257.9
            [shear_mod] => 202.0
            [vicker_hard] => 29.9
            [ref_file] => /References/2015_Carbon_91_518
            [publ_year] => 2015
            [ref] => 
        )

)

SACADA Database Code: 271

Topology: 3⁴,4²T38

# of independent nodes (IN): 6
Transitivity: -
Space Group: Cmcm
Pearson: oS72
Coordination Number (CN): 3, 4 (2:1)

Year: 2015

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
3⁴,4²T38 (SACADA #271)		2.218		0.733	255.2	196.3	26.0	SACADA¹
Orth-C72	0-20	2.262	1.74		257.9	202.0	29.9	doi: 10.1016/j.carbon.2015.05.027

Elasticity tensor (kBar)¹

4320.3126	1713.2991	622.6558	-0.0000	0.0000	-0.0000
1713.2991	4112.6082	894.9530	0.0000	-0.0000	0.0000
622.6558	894.9530	8681.8325	0.0000	0.0000	-0.0000
-0.0000	0.0000	0.0000	1358.2513	0.0000	-0.0000
0.0000	0.0000	-0.0000	0.0000	2183.5954	-0.0000
-0.0000	0.0000	-0.0000	0.0000	-0.0000	2329.3432

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