SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 634
            [topology] => 3,4T90
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2562]
            [space_group] => I2/m
            [pearson] => mS12
            [cn] => 3, 4 (1:2)
            [Year] => 2016
            [cn_sort] => 003-004-001-002-
            [topology_str] => 3,4T90
            [sp_atoms] => 
            [caid] => 138
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.170
            [e_gap] => 
            [energy] => 0.330
            [bulk_mod] => 368.8
            [shear_mod] => 330.3
            [vicker_hard] => 54.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 635
            [topology] => 3,4T90
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2562]
            [space_group] => I2/m
            [pearson] => mS12
            [cn] => 3, 4 (1:2)
            [Year] => 2016
            [cn_sort] => 003-004-001-002-
            [topology_str] => 3,4T90
            [sp_atoms] => 
            [caid] => 138
            [nn] => 1
            [name] => mC12
            [pressure] => 
            [density] => 
            [e_gap] => 1.07
            [energy] => 
            [bulk_mod] => 371.4
            [shear_mod] => 339.8
            [vicker_hard] => 51.5
            [ref_file] => /References/2016_AIPAdvance_055020
            [publ_year] => 2016
            [ref] => 
        )

)

SACADA Database Code: 138

Topology: 3,4T90

# of independent nodes (IN): 2
Transitivity: [2562]
Space Group: I2/m
Pearson: mS12
Coordination Number (CN): 3, 4 (1:2)

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
3,4T90 (SACADA #138)		3.170		0.330	368.8	330.3	54.3	SACADA¹
mC12			1.07		371.4	339.8	51.5	doi: 10.1063/1.4952426

Elasticity tensor (kBar)¹

6506.2126	756.4147	772.8926	-0.0000	0.0000	145.2842
756.4147	10526.6731	1590.2470	0.0000	-0.0000	-246.1990
772.8926	1590.2470	11108.2436	-0.0000	0.0000	680.1524
0.0000	0.0000	-0.0000	2022.0889	366.2653	0.0000
0.0000	-0.0000	0.0000	366.2653	5064.6324	-0.0000
145.2842	-246.1990	680.1524	0.0000	-0.0000	2293.3318

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