SACADA 3D

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            [id] => 484
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            [in_col] => 1
            [transitivity] => [1464]
            [space_group] => P6/mcc
            [pearson] => hP24
            [cn] => 4
            [Year] => 1993
            [cn_sort] => 004-
            [topology_str] => afi
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            [nn] => 0
            [name] => 24-hexa(2,0)
            [pressure] => 
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            [e_gap] => 
            [energy] => 0.428
            [bulk_mod] => 335.0
            [shear_mod] => 346.5
            [vicker_hard] => 63.2
            [ref_file] => 
            [publ_year] => 
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            [cn_sort] => 004-
            [topology_str] => afi
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            [name] => tubulane
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            [ref_file] => /References/1993_ChemPhysLett(211)110_tubulanes
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            [ref_file] => /References/2011_Journal of Experimental and Theoretical Physics_113_1_ 86
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            [ref] => 
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            [ref_file] => /References/book_Crystal structures and properties of diamond-like phases of carbon
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            [cn_sort] => 004-
            [topology_str] => afi
            [caid] => 89
            [nn] => 4
            [name] => 3D (6,0)-III
            [pressure] => 
            [density] => 
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            [vicker_hard] => 83.7
            [ref_file] => /References/2013_ScientificReports_3_1331
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)

SACADA Database Code: 89

Topology: afi

# of independent nodes (IN): 1
Transitivity: [1464]
Space Group: P6/mcc
Pearson: hP24
Coordination Number (CN): 4

Year: 1993

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
24-hexa(2,0)afi (SACADA #89)		2.847		0.428	335.0	346.5	63.2	SACADA¹
tubulane								doi: 10.1016/0009-2614(93)80059-X
TA7								doi: 10.1134/s1063776111060173
TA7								link
3D (6,0)-III			2.29		334.14	352.81	83.7	doi: 10.1038/srep01331

Elasticity tensor (kBar)¹

7648.1205	1609.4867	196.2925	3.8157	1.1019	0.5101
1609.4867	7606.0898	200.6854	8.9536	6.5658	0.3266
196.2925	200.6854	11012.6860	17.7418	-2.3130	-0.5635
3.8157	8.9536	17.7418	3008.1509	7.5576	2.9083
1.1019	6.5658	-2.3130	7.5576	3288.6431	1.5398
0.5101	0.3266	-0.5635	2.9083	1.5398	3280.8408

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