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V3Mo3W4

Alexandria ALEX

Alex-ID: agm005688104 · Space group: Amm2 (#38)

Basic Information

Formula
V3Mo3W4
Alex-ID
agm005688104
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
160.26
ų
Cell a
3.0820
Å
Cell b
7.2112
Å
Cell c
7.2112
Å
α angle
90.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3Mo3W4
V
3.00 · 30.0%
Mo
3.00 · 30.0%
W
4.00 · 40.0%

Energy & Stability

Energy above hull
0.6543
eV/atom
Formation energy
0.5351
eV/atom
Corrected total energy
-106.3108
eV
Raw total energy
-106.3108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

V2Mo2W3 V2W5 V2Mo3

Computed at

2023-06-29 09:17:26.890753

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: agm005688104).

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 agm005688104
data_agm005688104
_cell_length_a     3.08200
_cell_length_b     7.21117
_cell_length_c     7.21117
_cell_angle_alpha  90.57240
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.25920
_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 0.83821 0.16179 1.00000
  V2 V 0.50000 0.37065 0.30882 1.00000
  V3 V 0.50000 0.69118 0.62935 1.00000
  Mo1 Mo 0.00000 0.48783 0.98786 1.00000
  Mo2 Mo 0.00000 0.01214 0.51217 1.00000
  Mo3 Mo 0.50000 0.14508 0.85492 1.00000
  W1 W 0.00000 0.64456 0.35544 1.00000
  W2 W 0.00000 0.35833 0.64167 1.00000
  W3 W 0.00000 0.82568 0.87366 1.00000
  W4 W 0.00000 0.12634 0.17432 1.00000
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