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V4Mo5W2

Alexandria ALEX

Alex-ID: agm005643984 · Space group: P-1 (#2)

Basic Information

Formula
V4Mo5W2
Alex-ID
agm005643984
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
167.20
ų
Cell a
2.6736
Å
Cell b
6.8472
Å
Cell c
9.4395
Å
α angle
94.65
°
β angle
78.30
°
γ angle
98.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4Mo5W2
V
4.00 · 36.4%
Mo
5.00 · 45.5%
W
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1513
eV/atom
Formation energy
0.0203
eV/atom
Corrected total energy
-116.3126
eV
Raw total energy
-116.3126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0296
eV
DOS at Fermi level
9.9804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_401_spg12

Decomposition

V2Mo2W3 V2W5 V2Mo3

Computed at

2023-06-22 17:33:57.004677

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: agm005643984).

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 agm005643984
data_agm005643984
_cell_length_a     2.67362
_cell_length_b     6.84722
_cell_length_c     9.43947
_cell_angle_alpha  94.65265
_cell_angle_beta   78.29761
_cell_angle_gamma  98.31688
_cell_volume       167.19663
_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 0.35327 0.18135 0.54488 1.00000
  V2 V 0.23502 0.63500 0.90804 1.00000
  V3 V 0.64673 0.81865 0.45512 1.00000
  V4 V 0.76498 0.36500 0.09196 1.00000
  Mo1 Mo 0.08297 0.54597 0.63445 1.00000
  Mo2 Mo 0.91703 0.45403 0.36555 1.00000
  Mo3 Mo 0.83896 0.90979 0.71861 1.00000
  Mo4 Mo 0.50000 0.00000 0.00000 1.00000
  Mo5 Mo 0.16104 0.09021 0.28139 1.00000
  W1 W 0.50401 0.27938 0.81730 1.00000
  W2 W 0.49599 0.72062 0.18270 1.00000
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