Navigation

HEAS Data Platform · Materials Science Database

V3Mo8W3

Alexandria ALEX

Alex-ID: agm005691422 · Space group: Immm (#71)

Basic Information

Formula
V3Mo8W3
Alex-ID
agm005691422
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
226.33
ų
Cell a
4.6268
Å
Cell b
7.3709
Å
Cell c
7.3709
Å
α angle
86.92
°
β angle
71.71
°
γ angle
71.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3Mo8W3
V
3.00 · 21.4%
Mo
8.00 · 57.1%
W
3.00 · 21.4%

Energy & Stability

Energy above hull
0.6245
eV/atom
Formation energy
0.5113
eV/atom
Corrected total energy
-145.7057
eV
Raw total energy
-145.7057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_33_spg71

Decomposition

VMo3 VMo3W2 VMo2W

Computed at

2023-06-29 11:38:20.701649

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: agm005691422).

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 agm005691422
data_agm005691422
_cell_length_a     4.62676
_cell_length_b     7.37090
_cell_length_c     7.37090
_cell_angle_alpha  86.91755
_cell_angle_beta   71.70824
_cell_angle_gamma  71.70824
_cell_volume       226.33181
_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 0.50000 0.00000 0.00000 1.00000
  V2 V 1.00000 0.85951 0.14049 1.00000
  V3 V 0.00000 0.14049 0.85951 1.00000
  Mo1 Mo 0.63928 0.09310 0.62836 1.00000
  Mo2 Mo 0.36072 0.90690 0.37164 1.00000
  Mo3 Mo 0.63928 0.62836 0.09310 1.00000
  Mo4 Mo 0.36072 0.37164 0.90690 1.00000
  Mo5 Mo 0.87118 0.75377 0.50386 1.00000
  Mo6 Mo 0.12882 0.24623 0.49614 1.00000
  Mo7 Mo 0.87118 0.50386 0.75377 1.00000
  Mo8 Mo 0.12882 0.49614 0.24623 1.00000
  W1 W 0.50000 0.50000 0.50000 1.00000
  W2 W 0.78248 0.21752 0.21752 1.00000
  W3 W 0.21752 0.78248 0.78248 1.00000
Get direct link