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Re3W

Alexandria ALEX

Alex-ID: agm005488638 · Space group: I4/mmm (#139)

Basic Information

Formula
Re3W
Alex-ID
agm005488638
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
122.67
ų
Cell a
8.3574
Å
Cell b
8.3574
Å
Cell c
8.3574
Å
α angle
152.69
°
β angle
152.69
°
γ angle
39.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re3W
Re
6.00 · 75.0%
W
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
0.1203
eV/atom
Corrected total energy
-99.6325
eV
Raw total energy
-99.6325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

W Re

Computed at

2023-03-19 04:59:07.577204

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: agm005488638).

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 agm005488638
data_agm005488638
_cell_length_a     8.35743
_cell_length_b     8.35743
_cell_length_c     8.35743
_cell_angle_alpha  152.68915
_cell_angle_beta   152.68915
_cell_angle_gamma  39.00775
_cell_volume       122.67078
_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
  Re1 Re 0.50000 0.00000 0.50000 1.00000
  Re2 Re 0.12711 0.12711 0.00000 1.00000
  Re3 Re 0.87289 0.87289 0.00000 1.00000
  Re4 Re 0.75000 0.25000 0.50000 1.00000
  Re5 Re 0.25000 0.75000 0.50000 1.00000
  Re6 Re 0.00000 0.50000 0.50000 1.00000
  W1 W 0.37726 0.37726 0.00000 1.00000
  W2 W 0.62274 0.62274 0.00000 1.00000
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