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V2Cr2CoS6

Alexandria ALEX

Alex-ID: agm004587019 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
V2Cr2CoS6
Alex-ID
agm004587019
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.10
ų
Cell a
6.0366
Å
Cell b
6.0366
Å
Cell c
6.0689
Å
α angle
99.15
°
β angle
99.15
°
γ angle
120.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Cr2CoS6
V
2.00 · 18.2%
Cr
2.00 · 18.2%
Co
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2108
eV/atom
Formation energy
-0.9301
eV/atom
Corrected total energy
-79.6031
eV
Raw total energy
-75.6224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0305
eV
DOS at Fermi level
6.0889
Total magnetisation
12.9972
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

V2CrS4 CrCoS2

Computed at

2022-06-25 22:53:07.509282

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004587019).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004587019
data_agm004587019
_cell_length_a     6.03661
_cell_length_b     6.03661
_cell_length_c     6.06887
_cell_angle_alpha  99.14828
_cell_angle_beta   99.14828
_cell_angle_gamma  120.22738
_cell_volume       181.09583
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  V1 V 0.35003 0.64997 0.50000 1.00000
  V2 V 0.64997 0.35003 0.50000 1.00000
  Cr1 Cr 0.83014 0.16986 0.00000 1.00000
  Cr2 Cr 0.16986 0.83014 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  S1 S 0.77576 0.77576 0.74387 1.00000
  S2 S 0.05987 0.41588 0.73901 1.00000
  S3 S 0.22424 0.22424 0.25613 1.00000
  S4 S 0.41588 0.05987 0.73901 1.00000
  S5 S 0.94013 0.58412 0.26099 1.00000
  S6 S 0.58412 0.94013 0.26099 1.00000
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