SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 1491
            [topology] => 4<sup>8</sup>T38
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(16)(11)3]
            [space_group] => P21
            [pearson] => mP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T38
            [sp_atoms] => 
            [caid] => 434
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.399
            [e_gap] => 
            [energy] => 0.891
            [bulk_mod] => 389.5
            [shear_mod] => 434.4
            [vicker_hard] => 81.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1492
            [topology] => 4<sup>8</sup>T38
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(16)(11)3]
            [space_group] => P21
            [pearson] => mP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T38
            [sp_atoms] => 
            [caid] => 434
            [nn] => 1
            [name] => G134
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2017_ChemPhysChem_18_873
            [publ_year] => 2017
            [ref] => 
        )

)

SACADA Database Code: 434

Topology: 4⁸T38

# of independent nodes (IN): 8
Transitivity: [8(16)(11)3]
Space Group: P21
Pearson: mP16
Coordination Number (CN): 4

Year: 2017

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
4⁸T38 (SACADA #434)		3.399		0.891	389.5	434.4	81.3	SACADA¹
G134								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

10825.2619	1017.9376	727.4018	0.0000	0.0000	-146.1445
1017.9376	9092.5107	1416.6040	0.0000	0.0000	-32.8405
727.4018	1416.6040	8885.0317	-0.0000	-0.0000	128.7542
0.0000	0.0000	-0.0000	4751.0194	-323.2259	-0.0000
0.0000	0.0000	-0.0000	-323.2259	4469.3320	0.0000
-146.1445	-32.8405	128.7542	-0.0000	0.0000	4048.1352

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 – 2026 SCTMS

Team References support@sacada.info Cite this: Angew. Chem. Int. Ed. 2016, 55, 10962–10976