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AlWF5

Alexandria ALEX

Alex-ID: agm005486134 · Space group: Immm (#71)

Basic Information

Formula
AlWF5
Alex-ID
agm005486134
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
99.38
ų
Cell a
5.4969
Å
Cell b
5.4969
Å
Cell c
5.4969
Å
α angle
139.67
°
β angle
105.75
°
γ angle
88.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlWF5
Al
1.00 · 14.3%
W
1.00 · 14.3%
F
5.00 · 71.4%

Energy & Stability

Energy above hull
0.4052
eV/atom
Formation energy
-2.8010
eV/atom
Corrected total energy
-43.4084
eV
Raw total energy
-39.0574
eV

Electronic Structure

Indirect band gap
0.5389
eV
Direct band gap
0.5814
eV
DOS at Fermi level
0.0285
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC5_16_spg71

Decomposition

AlWF6 W AlF3

Computed at

2023-03-17 23:13:09.818375

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: agm005486134).

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 agm005486134
data_agm005486134
_cell_length_a     5.49693
_cell_length_b     5.49693
_cell_length_c     5.49693
_cell_angle_alpha  139.66838
_cell_angle_beta   105.75020
_cell_angle_gamma  88.06561
_cell_volume       99.38482
_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 0.50000 0.50000 0.00000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  F1 F 0.77537 0.50000 0.27537 1.00000
  F2 F 0.22463 0.50000 0.72463 1.00000
  F3 F 0.72729 0.72729 0.00000 1.00000
  F4 F 0.27271 0.27271 0.00000 1.00000
  F5 F 0.50000 0.00000 0.50000 1.00000
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