SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 858
            [topology] => 3<sup>2</sup>,4T204
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => -
            [space_group] => P63/mcm
            [pearson] => hP36
            [cn] => 3, 4 (2:1)
            [Year] => 2015
            [cn_sort] => 003-004-002-001-
            [topology_str] => 3<sup>2</sup>,4T204
            [sp_atoms] => 
            [caid] => 199
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.136
            [e_gap] => 
            [energy] => 0.858
            [bulk_mod] => 243.3
            [shear_mod] => 170.3
            [vicker_hard] => 20.0
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 859
            [topology] => 3<sup>2</sup>,4T204
            [link_rcsr] => 
            [in_col] => 3
            [transitivity] => -
            [space_group] => P63/mcm
            [pearson] => hP36
            [cn] => 3, 4 (2:1)
            [Year] => 2015
            [cn_sort] => 003-004-002-001-
            [topology_str] => 3<sup>2</sup>,4T204
            [sp_atoms] => 
            [caid] => 199
            [nn] => 1
            [name] => Hex-C36
            [pressure] => 0-20
            [density] => 2.179
            [e_gap] => 1.57
            [energy] => 
            [bulk_mod] => 244.7
            [shear_mod] => 176.3
            [vicker_hard] => 24.7
            [ref_file] => /References/2015_Carbon_91_518
            [publ_year] => 2015
            [ref] => 
        )

)

SACADA Database Code: 199

Topology: 3²,4T204

# of independent nodes (IN): 3
Transitivity: -
Space Group: P63/mcm
Pearson: hP36
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
3²,4T204 (SACADA #199)		2.136		0.858	243.3	170.3	20.0	SACADA¹
Hex-C36	0-20	2.179	1.57		244.7	176.3	24.7	doi: 10.1016/j.carbon.2015.05.027

Elasticity tensor (kBar)¹

3972.8361	1595.5863	1016.1330	0.0000	0.0000	0.0000
1595.5863	3972.8361	1016.1330	0.0000	-0.0000	-0.0000
1016.1330	1016.1330	7105.7748	0.0000	-0.0000	0.0000
0.0000	0.0000	0.0000	1188.6249	0.0000	0.0000
0.0000	-0.0000	0.0000	0.0000	1975.1980	0.0000
0.0000	-0.0000	-0.0000	0.0000	0.0000	1975.1980

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