SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 1272
            [topology] => ajk10
            [link_rcsr] => 
            [in_col] => 13
            [transitivity] => [(13)(20)(14)5]
            [space_group] => P63/mmc
            [pearson] => hP136
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => ajk10
            [sp_atoms] => 
            [caid] => 332
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.063
            [e_gap] => 
            [energy] => 0.671
            [bulk_mod] => 371.1
            [shear_mod] => 416.3
            [vicker_hard] => 78.0
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1273
            [topology] => ajk10
            [link_rcsr] => 
            [in_col] => 13
            [transitivity] => [(13)(20)(14)5]
            [space_group] => P63/mmc
            [pearson] => hP136
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => ajk10
            [sp_atoms] => 
            [caid] => 332
            [nn] => 1
            [name] => clathrates II-4H
            [pressure] => 
            [density] => 3.05
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 404
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2011_JPCC_finland
            [publ_year] => 2011
            [ref] => 
        )

    [2] => Array
        (
            [id] => 1274
            [topology] => ajk10
            [link_rcsr] => 
            [in_col] => 13
            [transitivity] => [(13)(20)(14)5]
            [space_group] => P63/mmc
            [pearson] => hP136
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => ajk10
            [sp_atoms] => 
            [caid] => 332
            [nn] => 2
            [name] => clathrates II-4H
            [pressure] => 
            [density] => 3.05
            [e_gap] => 6.0
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2011_InorgChem_50_1733_1742_1733
            [publ_year] => 2011
            [ref] => 
        )

    [3] => Array
        (
            [id] => 1275
            [topology] => ajk10
            [link_rcsr] => 
            [in_col] => 13
            [transitivity] => [(13)(20)(14)5]
            [space_group] => P63/mmc
            [pearson] => hP136
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => ajk10
            [sp_atoms] => 
            [caid] => 332
            [nn] => 3
            [name] => clathrates II-4H
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2013CPC_FInland
            [publ_year] => 2013
            [ref] => 
        )

)

SACADA Database Code: 332

Topology: ajk10

# of independent nodes (IN): 13
Transitivity: [(13)(20)(14)5]
Space Group: P63/mmc
Pearson: hP136
Coordination Number (CN): 4

Year: 2011

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
ajk10 (SACADA #332)		3.063		0.671	371.1	416.3	78.0	SACADA¹
clathrates II-4H		3.05			404			doi: 10.1021/jp205676p
clathrates II-4H		3.05	6.0					doi: 10.1021/ic102178d
clathrates II-4H								doi: 10.1002/cphc.201300133

Elasticity tensor (kBar)¹

9249.4135	949.9215	920.2092	1.0935	0.0062	-0.7026
949.9215	9249.1778	919.3599	1.9622	1.1314	-0.6669
920.2092	919.3599	9324.1293	3.0983	0.1448	2.4009
1.0935	1.9622	3.0983	4155.9077	1.3041	0.2906
0.0062	1.1314	0.1448	1.3041	4157.9703	0.7296
-0.7026	-0.6669	2.4009	0.2906	0.7296	4159.1253

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