SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 1302
            [topology] => sig
            [link_rcsr] => http://rcsr.net/nets/sig
            [in_col] => 17
            [transitivity] => [(17)(29)(20)5]
            [space_group] => P42/mnm
            [pearson] => tP172
            [cn] => 4
            [Year] => 1998
            [cn_sort] => 004-
            [topology_str] => sig
            [sp_atoms] => 
            [caid] => 342
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.077
            [e_gap] => 
            [energy] => 0.705
            [bulk_mod] => 366.0
            [shear_mod] => 417.9
            [vicker_hard] => 78.6
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1303
            [topology] => sig
            [link_rcsr] => http://rcsr.net/nets/sig
            [in_col] => 17
            [transitivity] => [(17)(29)(20)5]
            [space_group] => P42/mnm
            [pearson] => tP172
            [cn] => 4
            [Year] => 1998
            [cn_sort] => 004-
            [topology_str] => sig
            [sp_atoms] => 
            [caid] => 342
            [nn] => 1
            [name] => clathrates III
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/PhilMagLetts_78_21_28_1998
            [publ_year] => 
            [ref] => 
        )

    [2] => Array
        (
            [id] => 1304
            [topology] => sig
            [link_rcsr] => http://rcsr.net/nets/sig
            [in_col] => 17
            [transitivity] => [(17)(29)(20)5]
            [space_group] => P42/mnm
            [pearson] => tP172
            [cn] => 4
            [Year] => 1998
            [cn_sort] => 004-
            [topology_str] => sig
            [sp_atoms] => 
            [caid] => 342
            [nn] => 2
            [name] => clathrates III
            [pressure] => 
            [density] => 3.07
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 400
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2011_JPCC_finland
            [publ_year] => 2011
            [ref] => 
        )

    [3] => Array
        (
            [id] => 1305
            [topology] => sig
            [link_rcsr] => http://rcsr.net/nets/sig
            [in_col] => 17
            [transitivity] => [(17)(29)(20)5]
            [space_group] => P42/mnm
            [pearson] => tP172
            [cn] => 4
            [Year] => 1998
            [cn_sort] => 004-
            [topology_str] => sig
            [sp_atoms] => 
            [caid] => 342
            [nn] => 3
            [name] => clathrates III
            [pressure] => 
            [density] => 3.07
            [e_gap] => 6.1
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2011_InorgChem_50_1733_1742_1733
            [publ_year] => 2011
            [ref] => 
        )

)

SACADA Database Code: 342

Topology: sig

# of independent nodes (IN): 17
Transitivity: [(17)(29)(20)5]
Space Group: P42/mnm
Pearson: tP172
Coordination Number (CN): 4

Year: 1998

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
sig (SACADA #342)		3.077		0.705	366.0	417.9	78.6	SACADA¹
clathrates III								link
clathrates III		3.07			400			doi: 10.1021/jp205676p
clathrates III		3.07	6.1					doi: 10.1021/ic102178d

Elasticity tensor (kBar)¹

9127.9235	943.6236	968.9382	-0.0000	-0.0000	0.0000
943.6236	9127.9235	968.9382	0.0000	0.0000	-0.0000
968.9382	968.9382	8926.1561	0.0000	-0.0000	-0.0000
-0.0000	0.0000	-0.0000	4191.4314	-0.0000	0.0000
-0.0000	0.0000	-0.0000	0.0000	4305.4284	0.0000
-0.0000	0.0000	-0.0000	0.0000	0.0000	4305.4284

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