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Os4Ru3W2

Alexandria ALEX

Alex-ID: agm005649042 · Space group: P-1 (#2)

Basic Information

Formula
Os4Ru3W2
Alex-ID
agm005649042
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
268.49
ų
Cell a
5.5049
Å
Cell b
6.5144
Å
Cell c
8.5096
Å
α angle
78.36
°
β angle
115.68
°
γ angle
90.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os4Ru3W2
Os
8.00 · 44.4%
Ru
6.00 · 33.3%
W
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2088
eV/atom
Formation energy
0.1551
eV/atom
Corrected total energy
-194.5137
eV
Raw total energy
-194.5137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
15.1547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1264_spg2

Decomposition

Os2Ru5W Ru3W Os3W

Computed at

2023-06-28 03:02:14.525278

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: agm005649042).

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 agm005649042
data_agm005649042
_cell_length_a     5.50493
_cell_length_b     6.51439
_cell_length_c     8.50962
_cell_angle_alpha  78.36483
_cell_angle_beta   115.68025
_cell_angle_gamma  90.90747
_cell_volume       268.48580
_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
  Os1 Os 0.43140 0.85968 0.25606 1.00000
  Os2 Os 0.98261 0.80743 0.96639 1.00000
  Os3 Os 0.56860 0.14032 0.74394 1.00000
  Os4 Os 0.01739 0.19257 0.03361 1.00000
  Os5 Os 0.78908 0.14700 0.38991 1.00000
  Os6 Os 0.63783 0.51711 0.82222 1.00000
  Os7 Os 0.21092 0.85300 0.61009 1.00000
  Os8 Os 0.36217 0.48289 0.17778 1.00000
  Ru1 Ru 0.92728 0.86661 0.25473 1.00000
  Ru2 Ru 0.48340 0.80869 0.96517 1.00000
  Ru3 Ru 0.07272 0.13339 0.74527 1.00000
  Ru4 Ru 0.51660 0.19131 0.03483 1.00000
  Ru5 Ru 0.25979 0.53805 0.47217 1.00000
  Ru6 Ru 0.74021 0.46195 0.52783 1.00000
  W1 W 0.28507 0.15780 0.38822 1.00000
  W2 W 0.15198 0.51733 0.82432 1.00000
  W3 W 0.71493 0.84220 0.61178 1.00000
  W4 W 0.84802 0.48267 0.17568 1.00000
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