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V5(Mo2W)2

Alexandria ALEX

Alex-ID: agm005643963 · Space group: C2/m (#12)

Basic Information

Formula
V5(Mo2W)2
Alex-ID
agm005643963
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.96
ų
Cell a
3.0963
Å
Cell b
9.1556
Å
Cell c
7.5666
Å
α angle
114.42
°
β angle
65.80
°
γ angle
80.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5(Mo2W)2
V
5.00 · 45.5%
Mo
4.00 · 36.4%
W
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
-0.0962
eV/atom
Corrected total energy
-115.8823
eV
Raw total energy
-115.8823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_290_spg12

Decomposition

VMo V2W5 V2MoW

Computed at

2023-06-22 19:53:08.677968

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: agm005643963).

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 agm005643963
data_agm005643963
_cell_length_a     3.09628
_cell_length_b     9.15557
_cell_length_c     7.56663
_cell_angle_alpha  114.41849
_cell_angle_beta   65.80387
_cell_angle_gamma  80.43428
_cell_volume       162.96195
_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 0.86904 0.36045 0.45053 1.00000
  V2 V 0.13096 0.63955 0.54947 1.00000
  V3 V 0.40931 0.90923 0.63617 1.00000
  V4 V 0.50000 0.00000 0.00000 1.00000
  V5 V 0.59069 0.09077 0.36383 1.00000
  Mo1 Mo 0.22995 0.73147 0.90503 1.00000
  Mo2 Mo 0.68659 0.17698 0.72447 1.00000
  Mo3 Mo 0.77005 0.26853 0.09497 1.00000
  Mo4 Mo 0.31341 0.82302 0.27553 1.00000
  W1 W 0.96394 0.45206 0.81028 1.00000
  W2 W 0.03606 0.54794 0.18972 1.00000
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