SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 912
            [topology] => ajk4
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4752]
            [space_group] => I-43m
            [pearson] => cl156
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => ajk4
            [caid] => 217
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.783
            [e_gap] => 
            [energy] => 0.996
            [bulk_mod] => 325.3
            [shear_mod] => 304.5
            [vicker_hard] => 52.2
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 913
            [topology] => ajk4
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4752]
            [space_group] => I-43m
            [pearson] => cl156
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => ajk4
            [caid] => 217
            [nn] => 1
            [name] => clathrates VI
            [pressure] => 
            [density] => 2.78
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 347
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2011_JPCC_finland
            [publ_year] => 2011
            [ref] => 
        )

    [2] => Array
        (
            [id] => 914
            [topology] => ajk4
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4752]
            [space_group] => I-43m
            [pearson] => cl156
            [cn] => 4
            [Year] => 2011
            [cn_sort] => 004-
            [topology_str] => ajk4
            [caid] => 217
            [nn] => 2
            [name] => clathrates VI
            [pressure] => 
            [density] => 2.78
            [e_gap] => 6.6
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2011_InorgChem_50_1733_1742_1733
            [publ_year] => 2011
            [ref] => 
        )

)

SACADA Database Code: 217

Topology: ajk4

# of independent nodes (IN): 4
Transitivity: [4752]
Space Group: I-43m
Pearson: cl156
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
ajk4 (SACADA #217)		2.783		0.996	325.3	304.5	52.2	SACADA¹
clathrates VI		2.78			347			doi: 10.1021/jp205676p
clathrates VI		2.78	6.6					doi: 10.1021/ic102178d

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 – 2024 SCTMS

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