Navigation

HEAS Data Platform · Materials Science Database

Al3W2

Alexandria ALEX

Alex-ID: agm005507236 · Space group: Fdd2 (#43)

Basic Information

Formula
Al3W2
Alex-ID
agm005507236
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
155.84
ų
Cell a
8.3022
Å
Cell b
7.2421
Å
Cell c
5.3059
Å
α angle
81.26
°
β angle
59.56
°
γ angle
39.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3W2
Al
6.00 · 60.0%
W
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2168
eV/atom
Formation energy
0.0654
eV/atom
Corrected total energy
-73.6321
eV
Raw total energy
-73.6321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0697
eV
DOS at Fermi level
5.5579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_676_spg43

Decomposition

AlW3 Al8W3

Computed at

2023-03-19 16:32:13.672039

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: agm005507236).

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 agm005507236
data_agm005507236
_cell_length_a     8.30223
_cell_length_b     7.24213
_cell_length_c     5.30586
_cell_angle_alpha  81.26304
_cell_angle_beta   59.56333
_cell_angle_gamma  39.17364
_cell_volume       155.83563
_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 0.47816 0.72217 0.46548 1.00000
  Al2 Al 0.33419 0.46548 0.72217 1.00000
  Al3 Al 0.52783 0.77184 0.91581 1.00000
  Al4 Al 0.78452 0.91581 0.77184 1.00000
  Al5 Al 0.91664 0.08336 0.08336 1.00000
  Al6 Al 0.16664 0.33336 0.33336 1.00000
  W1 W 0.91764 0.17590 0.55310 1.00000
  W2 W 0.35336 0.55310 0.17590 1.00000
  W3 W 0.07410 0.33236 0.89664 1.00000
  W4 W 0.69690 0.89664 0.33236 1.00000
Get direct link