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Al3W

Alexandria ALEX

Alex-ID: agm005491599 · Space group: Cmcm (#63)

Basic Information

Formula
Al3W
Alex-ID
agm005491599
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
134.68
ų
Cell a
5.3427
Å
Cell b
5.3427
Å
Cell c
4.7182
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3W
Al
6.00 · 75.0%
W
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2981
eV/atom
Formation energy
0.1255
eV/atom
Corrected total energy
-47.3758
eV
Raw total energy
-47.3758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
2.6306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_4_spg59

Decomposition

Al5W Al8W3

Computed at

2023-03-18 07:54:49.103186

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: agm005491599).

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 agm005491599
data_agm005491599
_cell_length_a     5.34269
_cell_length_b     5.34269
_cell_length_c     4.71825
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.87827
_cell_volume       134.67884
_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 0.92649 0.07351 0.75000 1.00000
  Al2 Al 0.07351 0.92649 0.25000 1.00000
  Al3 Al 0.08844 0.56543 0.75000 1.00000
  Al4 Al 0.91156 0.43457 0.25000 1.00000
  Al5 Al 0.43457 0.91156 0.75000 1.00000
  Al6 Al 0.56543 0.08844 0.25000 1.00000
  W1 W 0.41014 0.58986 0.25000 1.00000
  W2 W 0.58986 0.41014 0.75000 1.00000
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