SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 1665
            [topology] => 4<sup>6</sup>T49
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(13)(10)3]
            [space_group] => P-1
            [pearson] => aP12
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T49
            [sp_atoms] => 
            [caid] => 521
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.271
            [e_gap] => 
            [energy] => 1.180
            [bulk_mod] => 345.1
            [shear_mod] => 349.6
            [vicker_hard] => 63.2
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1666
            [topology] => 4<sup>6</sup>T49
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(13)(10)3]
            [space_group] => P-1
            [pearson] => aP12
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T49
            [sp_atoms] => 
            [caid] => 521
            [nn] => 1
            [name] => G244
            [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: 521

Topology: 4⁶T49

# of independent nodes (IN): 6
Transitivity: [6(13)(10)3]
Space Group: P-1
Pearson: aP12
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
4⁶T49 (SACADA #521)		3.271		1.180	345.1	349.6	63.2	SACADA¹
G244								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

9520.2891	1234.8088	600.3980	-34.1123	-28.9565	-124.2452
1234.8088	7609.2128	1169.9452	-28.0174	19.0294	467.4718
600.3980	1169.9452	8025.9322	-142.7319	-308.7966	-418.6149
-34.1123	-28.0174	-142.7319	3702.0535	384.7874	-149.9443
-28.9565	19.0294	-308.7966	384.7874	3267.3252	-80.2964
-124.2452	467.4718	-418.6149	-149.9443	-80.2964	3239.1818

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