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HEAS Data Platform · Materials Science Database

V5(MoW2)2

Alexandria ALEX

Alex-ID: agm005643944 · Space group: P-1 (#2)

Basic Information

Formula
V5(MoW2)2
Alex-ID
agm005643944
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
166.26
ų
Cell a
2.6572
Å
Cell b
6.9492
Å
Cell c
9.2467
Å
α angle
90.79
°
β angle
96.41
°
γ angle
101.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5(MoW2)2
V
5.00 · 45.5%
Mo
2.00 · 18.2%
W
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1695
eV/atom
Formation energy
0.0578
eV/atom
Corrected total energy
-118.4326
eV
Raw total energy
-118.4326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_613_spg12

Decomposition

V2W3 V2W5 V2MoW

Computed at

2023-06-22 17:41:46.038482

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: agm005643944).

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 agm005643944
data_agm005643944
_cell_length_a     2.65725
_cell_length_b     6.94918
_cell_length_c     9.24673
_cell_angle_alpha  90.79454
_cell_angle_beta   96.41309
_cell_angle_gamma  101.32466
_cell_volume       166.26266
_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 0.93783 0.08769 0.27129 1.00000
  V2 V 0.06217 0.91231 0.72871 1.00000
  V3 V 0.20491 0.73509 0.17755 1.00000
  V4 V 0.50000 0.00000 0.00000 1.00000
  V5 V 0.79509 0.26491 0.82245 1.00000
  Mo1 Mo 0.81879 0.17834 0.54806 1.00000
  Mo2 Mo 0.18121 0.82166 0.45194 1.00000
  W1 W 0.62905 0.45320 0.36120 1.00000
  W2 W 0.29413 0.35858 0.08596 1.00000
  W3 W 0.37095 0.54680 0.63880 1.00000
  W4 W 0.70587 0.64142 0.91404 1.00000
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