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V4WC5

Alexandria ALEX

Alex-ID: agm005506451 · Space group: R-3m (#166)

Basic Information

Formula
V4WC5
Alex-ID
agm005506451
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
93.53
ų
Cell a
12.2610
Å
Cell b
12.2610
Å
Cell c
12.2610
Å
α angle
13.97
°
β angle
13.97
°
γ angle
13.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4WC5
V
4.00 · 40.0%
W
1.00 · 10.0%
C
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
-0.2894
eV/atom
Corrected total energy
-98.4409
eV
Raw total energy
-98.4409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_27_spg166

Decomposition

WC V6C5 C

Computed at

2023-03-20 22:19:34.871066

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: agm005506451).

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 agm005506451
data_agm005506451
_cell_length_a     12.26096
_cell_length_b     12.26096
_cell_length_c     12.26096
_cell_angle_alpha  13.97286
_cell_angle_beta   13.97286
_cell_angle_gamma  13.97286
_cell_volume       93.52974
_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 0.59811 0.59811 0.59811 1.00000
  V2 V 0.19952 0.19952 0.19952 1.00000
  V3 V 0.80048 0.80048 0.80048 1.00000
  V4 V 0.40189 0.40189 0.40189 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  C1 C 0.10129 0.10129 0.10129 1.00000
  C2 C 0.89871 0.89871 0.89871 1.00000
  C3 C 0.50000 0.50000 0.50000 1.00000
  C4 C 0.70260 0.70260 0.70260 1.00000
  C5 C 0.29740 0.29740 0.29740 1.00000
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