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Ru3W5

Alexandria ALEX

Alex-ID: agm005522892 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ru3W5
Alex-ID
agm005522892
Elements
2
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
253.06
ų
Cell a
7.6312
Å
Cell b
7.6313
Å
Cell c
5.0178
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru3W5
Ru
6.00 · 37.5%
W
10.00 · 62.5%

Energy & Stability

Energy above hull
0.3156
eV/atom
Formation energy
0.2834
eV/atom
Corrected total energy
-180.6525
eV
Raw total energy
-180.6525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
12.9834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_92_spg193

Decomposition

Ru3W W

Computed at

2023-08-09 05:59:30

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: agm005522892).

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 agm005522892
data_agm005522892
_cell_length_a     7.63120
_cell_length_b     7.63126
_cell_length_c     5.01777
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  59.99983
_cell_volume       253.06399
_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
  Ru1 Ru 0.57765 0.42235 0.75000 1.00000
  Ru2 Ru 0.42239 0.57761 0.25000 1.00000
  Ru3 Ru 0.42236 0.00000 0.75000 1.00000
  Ru4 Ru 0.00000 0.42238 0.25000 1.00000
  Ru5 Ru 0.57762 0.00000 0.25000 1.00000
  Ru6 Ru 0.00000 0.57764 0.75000 1.00000
  W1 W 0.78206 0.21794 0.25000 1.00000
  W2 W 0.21797 0.78203 0.75000 1.00000
  W3 W 0.21794 0.99999 0.25000 1.00000
  W4 W 0.00001 0.21798 0.75000 1.00000
  W5 W 0.66667 0.66667 0.00000 1.00000
  W6 W 0.66667 0.66667 0.50000 1.00000
  W7 W 0.33334 0.33333 0.00000 1.00000
  W8 W 0.33334 0.33333 0.50000 1.00000
  W9 W 0.78204 1.00000 0.75000 1.00000
  W10 W 0.00001 0.78206 0.25000 1.00000
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