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Al2V6W

Alexandria ALEX

Alex-ID: agm005754749 · Space group: P-31m (#162)

Basic Information

Formula
Al2V6W
Alex-ID
agm005754749
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
128.00
ų
Cell a
2.6112
Å
Cell b
7.5230
Å
Cell c
7.5241
Å
α angle
60.00
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2V6W
Al
2.00 · 22.2%
V
6.00 · 66.7%
W
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-0.0990
eV/atom
Corrected total energy
-76.0468
eV
Raw total energy
-76.0468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9046
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

VW AlV3 AlV

Computed at

2023-07-06 10:21:10.698395

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: agm005754749).

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 agm005754749
data_agm005754749
_cell_length_a     2.61122
_cell_length_b     7.52296
_cell_length_c     7.52411
_cell_angle_alpha  59.99820
_cell_angle_beta   89.98601
_cell_angle_gamma  89.98763
_cell_volume       127.99991
_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 0.50002 0.16680 0.16658 1.00000
  Al2 Al 0.49998 0.83320 0.83342 1.00000
  V1 V 0.84676 0.50001 0.16940 1.00000
  V2 V 0.15324 0.49999 0.83060 1.00000
  V3 V 0.84633 0.83071 0.49992 1.00000
  V4 V 0.84642 0.16927 0.83065 1.00000
  V5 V 0.15358 0.83073 0.16935 1.00000
  V6 V 0.15367 0.16929 0.50008 1.00000
  W1 W 0.50000 0.50000 0.50000 1.00000
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