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V3MoW3

Alexandria ALEX

Alex-ID: agm003545509 · Space group: Cmmm (#65)

Basic Information

Formula
V3MoW3
Alex-ID
agm003545509
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
218.02
ų
Cell a
5.2334
Å
Cell b
5.2334
Å
Cell c
8.4609
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3MoW3
V
6.00 · 42.9%
Mo
2.00 · 14.3%
W
6.00 · 42.9%

Energy & Stability

Energy above hull
0.4096
eV/atom
Formation energy
0.3006
eV/atom
Corrected total energy
-149.8844
eV
Raw total energy
-149.8844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0320
eV
DOS at Fermi level
11.1325
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_343_spg12

Decomposition

V2W3 V2W5 V2MoW

Computed at

2022-04-25 21:51:48.007276

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: agm003545509).

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 agm003545509
data_agm003545509
_cell_length_a     5.23337
_cell_length_b     5.23337
_cell_length_c     8.46093
_cell_angle_alpha  90.00355
_cell_angle_beta   90.00355
_cell_angle_gamma  109.80389
_cell_volume       218.02401
_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 0.74676 0.74677 0.99999 1.00000
  V2 V 1.00000 0.49999 0.74466 1.00000
  V3 V 0.49999 1.00000 0.74466 1.00000
  V4 V 0.00000 0.50001 0.25534 1.00000
  V5 V 0.50001 0.00000 0.25534 1.00000
  V6 V 0.25324 0.25323 0.00001 1.00000
  Mo1 Mo 0.99999 0.99999 0.74795 1.00000
  Mo2 Mo 0.00001 0.00001 0.25205 1.00000
  W1 W 0.50003 0.50003 0.30636 1.00000
  W2 W 0.21148 0.78853 0.50000 1.00000
  W3 W 0.78852 0.21147 0.50000 1.00000
  W4 W 0.25493 0.74508 0.00000 1.00000
  W5 W 0.74507 0.25492 1.00000 1.00000
  W6 W 0.49997 0.49997 0.69364 1.00000
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