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YAlW

Alexandria ALEX

Alex-ID: agm004345751 · Space group: I4mm (#107)

Basic Information

Formula
YAlW
Alex-ID
agm004345751
Elements
3
Sites
3
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
58.87
ų
Cell a
7.0323
Å
Cell b
7.0317
Å
Cell c
2.9615
Å
α angle
77.85
°
β angle
77.83
°
γ angle
24.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAlW
Y
1.00 · 33.3%
Al
1.00 · 33.3%
W
1.00 · 33.3%

Energy & Stability

Energy above hull
0.5036
eV/atom
Formation energy
0.2109
eV/atom
Corrected total energy
-22.5291
eV
Raw total energy
-22.5291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1432
eV
DOS at Fermi level
1.1261
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_4_spg107

Decomposition

YAl W

Computed at

2022-05-01 12:52:48

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: agm004345751).

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 agm004345751
data_agm004345751
_cell_length_a     7.03228
_cell_length_b     7.03174
_cell_length_c     2.96147
_cell_angle_alpha  77.85436
_cell_angle_beta   77.83403
_cell_angle_gamma  24.31161
_cell_volume       58.87478
_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
  Y1 Y 0.66828 0.66828 0.33172 1.00000
  Al1 Al 0.98525 0.98525 0.01475 1.00000
  W1 W 0.34648 0.34648 0.65352 1.00000
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