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V4Mo2W5

Alexandria ALEX

Alex-ID: agm005661597 · Space group: C2/m (#12)

Basic Information

Formula
V4Mo2W5
Alex-ID
agm005661597
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.47
ų
Cell a
2.7310
Å
Cell b
4.3803
Å
Cell c
15.8195
Å
α angle
65.46
°
β angle
103.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4Mo2W5
V
4.00 · 36.4%
Mo
2.00 · 18.2%
W
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.0994
eV/atom
Corrected total energy
-123.9960
eV
Raw total energy
-123.9960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
6.1888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_157_spg71

Decomposition

VMo V2W5

Computed at

2023-06-22 17:04:41.031260

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: agm005661597).

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 agm005661597
data_agm005661597
_cell_length_a     2.73098
_cell_length_b     4.38029
_cell_length_c     15.81949
_cell_angle_alpha  65.46015
_cell_angle_beta   103.39664
_cell_angle_gamma  89.99873
_cell_volume       166.46917
_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 0.95399 0.36740 0.08838 1.00000
  V2 V 0.31862 0.45572 0.36283 1.00000
  V3 V 0.04601 0.63260 0.91162 1.00000
  V4 V 0.68138 0.54428 0.63717 1.00000
  Mo1 Mo 0.59243 0.27196 0.81872 1.00000
  Mo2 Mo 0.40757 0.72804 0.18128 1.00000
  W1 W 0.23004 0.18101 0.54600 1.00000
  W2 W 0.14033 0.90738 0.72844 1.00000
  W3 W 0.85967 0.09262 0.27156 1.00000
  W4 W 0.76996 0.81899 0.45400 1.00000
  W5 W 0.50000 0.00000 0.00000 1.00000
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