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V3CoS6

Alexandria ALEX

Alex-ID: agm005994850 · Space group: Cmc2_1 (#36)

Basic Information

Formula
V3CoS6
Alex-ID
agm005994850
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
317.82
ų
Cell a
5.6877
Å
Cell b
7.5470
Å
Cell c
7.5470
Å
α angle
101.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3CoS6
V
6.00 · 30.0%
Co
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2613
eV/atom
Formation energy
-1.0117
eV/atom
Corrected total energy
-138.7222
eV
Raw total energy
-130.7607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
10.7932
Total magnetisation
4.4111
μB

Additional Information

Prototype ID

AB3C6_42_spg36

Decomposition

Co9S8 Co3S4 V5S8

Computed at

2023-09-22 10:47:26

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: agm005994850).

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 agm005994850
data_agm005994850
_cell_length_a     5.68770
_cell_length_b     7.54696
_cell_length_c     7.54696
_cell_angle_alpha  101.16969
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.81509
_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 0.47772 0.93376 0.71645 1.00000
  V2 V 0.97772 0.71645 0.93376 1.00000
  V3 V 0.38375 0.39874 0.60126 1.00000
  V4 V 0.88375 0.60126 0.39874 1.00000
  V5 V 0.97772 0.06624 0.28355 1.00000
  V6 V 0.47772 0.28355 0.06624 1.00000
  Co1 Co 0.04893 0.20858 0.79142 1.00000
  Co2 Co 0.54893 0.79142 0.20858 1.00000
  S1 S 0.17949 0.69245 0.63665 1.00000
  S2 S 0.67949 0.63665 0.69245 1.00000
  S3 S 0.22742 0.45781 0.89772 1.00000
  S4 S 0.72742 0.89772 0.45781 1.00000
  S5 S 0.12396 0.02772 0.97228 1.00000
  S6 S 0.65948 0.22896 0.77104 1.00000
  S7 S 0.15948 0.77104 0.22896 1.00000
  S8 S 0.62396 0.97228 0.02772 1.00000
  S9 S 0.22742 0.10228 0.54219 1.00000
  S10 S 0.72742 0.54219 0.10228 1.00000
  S11 S 0.17949 0.36335 0.30755 1.00000
  S12 S 0.67949 0.30755 0.36335 1.00000
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