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V5Co3Se20

Alexandria ALEX

Alex-ID: agm008197129 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
V5Co3Se20
Alex-ID
agm008197129
Elements
3
Sites
28
Space group
Pm (#6)
Crystal system
monoclinic
Volume
613.83
ų
Cell a
9.9900
Å
Cell b
3.3843
Å
Cell c
18.3134
Å
α angle
90.00
°
β angle
97.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5Co3Se20
V
5.00 · 17.9%
Co
3.00 · 10.7%
Se
20.00 · 71.4%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-0.4485
eV/atom
Corrected total energy
-149.3339
eV
Raw total energy
-149.3338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
11.9928
Total magnetisation
0.5143
μB

Additional Information

Prototype ID

A3B5C20_3_spg6

Decomposition

VCoSe4 V2Se9 VSe2

Computed at

2025-03-02 06:20:35

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: agm008197129).

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 agm008197129
data_agm008197129
_cell_length_a     9.98997
_cell_length_b     3.38433
_cell_length_c     18.31341
_cell_angle_alpha  90.00000
_cell_angle_beta   97.52545
_cell_angle_gamma  90.00000
_cell_volume       613.83139
_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 0.27835 0.50000 0.64515 1.00000
  V2 V 0.76017 0.50000 0.14569 1.00000
  V3 V 0.22135 0.00000 0.85112 1.00000
  V4 V 0.73742 0.00000 0.35522 1.00000
  V5 V 0.63992 0.00000 0.73043 1.00000
  Co1 Co 0.09777 0.00000 0.21865 1.00000
  Co2 Co 0.87606 0.50000 0.77339 1.00000
  Co3 Co 0.39986 0.50000 0.28209 1.00000
  Se1 Se 0.29853 0.00000 0.54101 1.00000
  Se2 Se 0.77520 0.00000 0.04318 1.00000
  Se3 Se 0.19586 0.50000 0.95431 1.00000
  Se4 Se 0.72283 0.50000 0.45796 1.00000
  Se5 Se 0.37571 0.00000 0.74187 1.00000
  Se6 Se 0.87144 0.00000 0.23855 1.00000
  Se7 Se 0.12048 0.50000 0.75663 1.00000
  Se8 Se 0.62621 0.50000 0.26230 1.00000
  Se9 Se 0.09615 0.00000 0.59148 1.00000
  Se10 Se 0.57258 0.00000 0.09733 1.00000
  Se11 Se 0.40191 0.50000 0.90582 1.00000
  Se12 Se 0.92492 0.50000 0.40332 1.00000
  Se13 Se 0.53929 0.50000 0.63494 1.00000
  Se14 Se 0.02210 0.50000 0.12985 1.00000
  Se15 Se 0.95948 0.00000 0.86000 1.00000
  Se16 Se 0.47553 0.00000 0.37085 1.00000
  Se17 Se 0.67179 0.50000 0.82883 1.00000
  Se18 Se 0.17234 0.50000 0.30553 1.00000
  Se19 Se 0.84140 0.00000 0.67932 1.00000
  Se20 Se 0.32535 0.00000 0.19518 1.00000
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