SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 543
            [topology] => bbe-3,3-Imma
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2331]
            [space_group] => Imma
            [pearson] => oI16
            [cn] => 3
            [Year] => 2016
            [cn_sort] => 003-
            [topology_str] => bbe-3,3-Imma
            [sp_atoms] => 
            [caid] => 103
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.607
            [e_gap] => 
            [energy] => 0.351
            [bulk_mod] => 222.1
            [shear_mod] => 153.7
            [vicker_hard] => 17.9
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 544
            [topology] => bbe-3,3-Imma
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2331]
            [space_group] => Imma
            [pearson] => oI16
            [cn] => 3
            [Year] => 2016
            [cn_sort] => 003-
            [topology_str] => bbe-3,3-Imma
            [sp_atoms] => 
            [caid] => 103
            [nn] => 1
            [name] => bco-C16
            [pressure] => 
            [density] => 
            [e_gap] => Semimetal
            [energy] => 
            [bulk_mod] => 315
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2016_PhysRevLett_116_195501
            [publ_year] => 2016
            [ref] => 
        )

)

SACADA Database Code: 103

Topology: bbe-3,3-Imma

# of independent nodes (IN): 2
Transitivity: [2331]
Space Group: Imma
Pearson: oI16
Coordination Number (CN): 3

Year: 2016

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
bbe-3,3-Imma (SACADA #103)		2.607		0.351	222.1	153.7	17.9	SACADA¹
bco-C16			Semimetal		315			doi: 10.1103/PhysRevLett.116.195501

Elasticity tensor (kBar)¹

7764.0225	2561.2113	1560.9132	-0.0000	0.0000	-0.0000
2561.2113	9326.1751	597.2241	0.0000	-0.0000	-0.0000
1560.9132	597.2241	1423.8616	-0.0000	0.0000	-0.0000
-0.0000	0.0000	-0.0000	3473.0040	-0.0000	-0.0000
0.0000	-0.0000	0.0000	-0.0000	847.4576	0.0000
-0.0000	0.0000	-0.0000	0.0000	0.0000	885.7414

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