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V4Mo3W4

Alexandria ALEX

Alex-ID: agm005703632 · Space group: I4/mmm (#139)

Basic Information

Formula
V4Mo3W4
Alex-ID
agm005703632
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
165.60
ų
Cell a
3.1140
Å
Cell b
3.1140
Å
Cell c
17.2175
Å
α angle
95.14
°
β angle
95.15
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4Mo3W4
V
4.00 · 36.4%
Mo
3.00 · 27.3%
W
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-0.0912
eV/atom
Corrected total energy
-121.7834
eV
Raw total energy
-121.7834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
6.8725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_206_spg12

Decomposition

VMo V2W5 V2Mo3

Computed at

2023-07-02 02:15:04.199485

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: agm005703632).

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 agm005703632
data_agm005703632
_cell_length_a     3.11398
_cell_length_b     3.11396
_cell_length_c     17.21748
_cell_angle_alpha  95.14342
_cell_angle_beta   95.14686
_cell_angle_gamma  90.11670
_cell_volume       165.60349
_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 0.09231 0.09208 0.18403 1.00000
  V2 V 0.27330 0.27344 0.54317 1.00000
  V3 V 0.72664 0.72659 0.45683 1.00000
  V4 V 0.90768 0.90795 0.81598 1.00000
  Mo1 Mo 0.63732 0.63707 0.27360 1.00000
  Mo2 Mo 0.36265 0.36296 0.72640 1.00000
  Mo3 Mo 0.00000 0.00001 1.00000 1.00000
  W1 W 0.54642 0.54630 0.09401 1.00000
  W2 W 0.45358 0.45373 0.90599 1.00000
  W3 W 0.81797 0.81824 0.63314 1.00000
  W4 W 0.18198 0.18178 0.36686 1.00000
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