SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 684
            [topology] => 3,4T179
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => -
            [space_group] => P63/mcm
            [pearson] => hP24
            [cn] => 3, 4 (1:1)
            [Year] => 2014
            [cn_sort] => 003-004-001-001-
            [topology_str] => 3,4T179
            [caid] => 148
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.790
            [e_gap] => 
            [energy] => 0.744
            [bulk_mod] => 329.7
            [shear_mod] => 277.3
            [vicker_hard] => 42.1
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 685
            [topology] => 3,4T179
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => -
            [space_group] => P63/mcm
            [pearson] => hP24
            [cn] => 3, 4 (1:1)
            [Year] => 2014
            [cn_sort] => 003-004-001-001-
            [topology_str] => 3,4T179
            [caid] => 148
            [nn] => 1
            [name] => Hex-C24
            [pressure] => 
            [density] => 2.84
            [e_gap] => Metal
            [energy] => 
            [bulk_mod] => 330.38
            [shear_mod] => 290.67
            [vicker_hard] => 91.66
            [ref_file] => /References/2014_JMatChem_2_2751
            [publ_year] => 2014
            [ref] => 
        )

    [2] => Array
        (
            [id] => 686
            [topology] => 3,4T179
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => -
            [space_group] => P63/mcm
            [pearson] => hP24
            [cn] => 3, 4 (1:1)
            [Year] => 2014
            [cn_sort] => 003-004-001-001-
            [topology_str] => 3,4T179
            [caid] => 148
            [nn] => 2
            [name] => Hex-C24
            [pressure] => 
            [density] => 2.839
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 342
            [shear_mod] => 275
            [vicker_hard] => 
            [ref_file] => /References/2016_CrystGrowthDes_16_1360
            [publ_year] => 2016
            [ref] => 
        )

)

SACADA Database Code: 148

Topology: 3,4T179

# of independent nodes (IN): 2
Transitivity: -
Space Group: P63/mcm
Pearson: hP24
Coordination Number (CN): 3, 4 (1:1)

Year: 2014

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
3,4T179 (SACADA #148)		2.790		0.744	329.7	277.3	42.1	SACADA¹
Hex-C24		2.84	Metal		330.38	290.67	91.66	doi: 10.1039/c3tc32083a
Hex-C24		2.839			342	275		doi: 10.1021/acs.cgd.5b01490

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