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V2Mo2W5

Alexandria ALEX

Alex-ID: agm005565950 · Space group: C2/c (#15)

Basic Information

Formula
V2Mo2W5
Alex-ID
agm005565950
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
293.08
ų
Cell a
5.1750
Å
Cell b
9.5322
Å
Cell c
9.7464
Å
α angle
138.33
°
β angle
105.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Mo2W5
V
4.00 · 22.2%
Mo
4.00 · 22.2%
W
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4466
eV/atom
Formation energy
0.3435
eV/atom
Corrected total energy
-203.1473
eV
Raw total energy
-203.1473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0415
eV
DOS at Fermi level
14.8491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_755_spg15

Decomposition

V2Mo2W3 VW5 VMo2W

Computed at

2023-06-03 15:56:22.580143

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: agm005565950).

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 agm005565950
data_agm005565950
_cell_length_a     5.17497
_cell_length_b     9.53221
_cell_length_c     9.74635
_cell_angle_alpha  138.32521
_cell_angle_beta   105.39524
_cell_angle_gamma  90.00016
_cell_volume       293.08275
_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 0.96222 0.00000 1.00000 1.00000
  V2 V 0.40756 0.50000 1.00000 1.00000
  V3 V 0.18486 0.24997 0.49995 1.00000
  V4 V 0.68491 0.75003 0.50005 1.00000
  Mo1 Mo 0.58352 0.13645 0.25832 1.00000
  Mo2 Mo 0.32520 0.86355 0.74168 1.00000
  Mo3 Mo 0.04461 0.63650 0.25839 1.00000
  Mo4 Mo 0.78622 0.36350 0.74161 1.00000
  W1 W 0.04940 0.13875 0.79559 1.00000
  W2 W 0.25382 0.86125 0.20441 1.00000
  W3 W 0.68489 0.25001 0.00001 1.00000
  W4 W 0.68488 0.74999 0.99999 1.00000
  W5 W 0.32040 0.36128 0.20444 1.00000
  W6 W 0.11596 0.63872 0.79557 1.00000
  W7 W 0.95098 0.45823 0.40255 1.00000
  W8 W 0.54843 0.54177 0.59745 1.00000
  W9 W 0.82132 0.95819 0.40250 1.00000
  W10 W 0.41882 0.04181 0.59750 1.00000
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