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Al2(V2W)3

Alexandria ALEX

Alex-ID: agm005609186 · Space group: C2/m (#12)

Basic Information

Formula
Al2(V2W)3
Alex-ID
agm005609186
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.55
ų
Cell a
2.6676
Å
Cell b
8.1040
Å
Cell c
8.1246
Å
α angle
66.98
°
β angle
91.73
°
γ angle
91.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2(V2W)3
Al
2.00 · 18.2%
V
6.00 · 54.5%
W
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3004
eV/atom
Formation energy
0.1514
eV/atom
Corrected total energy
-99.3973
eV
Raw total energy
-99.3973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
11.5275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_220_spg65

Decomposition

VW AlV3 AlV

Computed at

2023-06-14 10:58:01.156815

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: agm005609186).

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 agm005609186
data_agm005609186
_cell_length_a     2.66756
_cell_length_b     8.10401
_cell_length_c     8.12461
_cell_angle_alpha  66.97913
_cell_angle_beta   91.73041
_cell_angle_gamma  91.66680
_cell_volume       161.54793
_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
  Al1 Al 0.99922 0.27170 0.72806 1.00000
  Al2 Al 0.00078 0.72830 0.27194 1.00000
  V1 V 0.63757 0.40087 0.40066 1.00000
  V2 V 0.36243 0.59913 0.59934 1.00000
  V3 V 0.61685 0.90883 0.42570 1.00000
  V4 V 0.38315 0.09117 0.57430 1.00000
  V5 V 0.61696 0.42519 0.90914 1.00000
  V6 V 0.38304 0.57481 0.09086 1.00000
  W1 W 0.97846 0.21349 0.21374 1.00000
  W2 W 0.02154 0.78651 0.78626 1.00000
  W3 W 0.50000 0.00000 0.00000 1.00000
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