SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 564
            [topology] => cfc
            [link_rcsr] => http://rcsr.net/nets/cfc
            [in_col] => 2
            [transitivity] => [2333]
            [space_group] => P63/mmc
            [pearson] => hP8
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => cfc
            [caid] => 111
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.547
            [e_gap] => 
            [energy] => 0.573
            [bulk_mod] => 451.4
            [shear_mod] => 532.0
            [vicker_hard] => 100.7
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 565
            [topology] => cfc
            [link_rcsr] => http://rcsr.net/nets/cfc
            [in_col] => 2
            [transitivity] => [2333]
            [space_group] => P63/mmc
            [pearson] => hP8
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => cfc
            [caid] => 111
            [nn] => 1
            [name] => cfc
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2013_ZKristallogr_228_343_346
            [publ_year] => 2013
            [ref] => 
        )

    [2] => Array
        (
            [id] => 566
            [topology] => cfc
            [link_rcsr] => http://rcsr.net/nets/cfc
            [in_col] => 2
            [transitivity] => [2333]
            [space_group] => P63/mmc
            [pearson] => hP8
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => cfc
            [caid] => 111
            [nn] => 2
            [name] => 4H-diamond
            [pressure] => 
            [density] => 3.6
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 453.4
            [shear_mod] => 548.9
            [vicker_hard] => 98.1
            [ref_file] => /References/2014_DiamRelMat_15_yne_dia
            [publ_year] => 2014
            [ref] => 
        )

)

SACADA Database Code: 111

Topology: cfc

# of independent nodes (IN): 2
Transitivity: [2333]
Space Group: P63/mmc
Pearson: hP8
Coordination Number (CN): 4

Year: 2013

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
cfc (SACADA #111)		3.547		0.573	451.4	532.0	100.7	SACADA¹
cfc								doi: 10.1524/zkri.2013.1620
4H-diamond		3.6			453.4	548.9	98.1	doi: 10.1016/j.diamond.2014.04.005

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