SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 579
            [topology] => dgn
            [link_rcsr] => http://rcsr.net/nets/dgn
            [in_col] => 2
            [transitivity] => [2333]
            [space_group] => P432
            [pearson] => cP32
            [cn] => 3
            [Year] => 2017
            [cn_sort] => 003-
            [topology_str] => dgn
            [sp_atoms] => 
            [caid] => 115
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.504
            [e_gap] => 
            [energy] => 1.729
            [bulk_mod] => 221.0
            [shear_mod] => 94.6
            [vicker_hard] => 13.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 580
            [topology] => dgn
            [link_rcsr] => http://rcsr.net/nets/dgn
            [in_col] => 2
            [transitivity] => [2333]
            [space_group] => P432
            [pearson] => cP32
            [cn] => 3
            [Year] => 2017
            [cn_sort] => 003-
            [topology_str] => dgn
            [sp_atoms] => 
            [caid] => 115
            [nn] => 1
            [name] => dgn
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2017_StructChem_28_113
            [publ_year] => 2017
            [ref] => 
        )

)

SACADA Database Code: 115

Topology: dgn

# of independent nodes (IN): 2
Transitivity: [2333]
Space Group: P432
Pearson: cP32
Coordination Number (CN): 3

Year: 2017

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
dgn (SACADA #115)		2.504		1.729	221.0	94.6	13.3	SACADA¹
dgn								doi: 10.1007/s11224-016-0782-1

Elasticity tensor (kBar)¹

3298.9083	1665.8723	1665.8723	-0.0000	-0.0000	0.0000
1665.8723	3298.9083	1665.8723	-0.0000	-0.0000	0.0000
1665.8723	1665.8723	3298.9083	0.0000	0.0000	0.0000
0.0000	0.0000	0.0000	1044.1740	0.0000	-0.0000
-0.0000	-0.0000	0.0000	0.0000	1044.1740	0.0000
0.0000	0.0000	-0.0000	-0.0000	0.0000	1044.1740

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.

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© 2016 – 2024 SCTMS

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