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Os5W4

Alexandria ALEX

Alex-ID: agm005505085 · Space group: I4/mmm (#139)

Basic Information

Formula
Os5W4
Alex-ID
agm005505085
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
137.09
ų
Cell a
6.2482
Å
Cell b
6.2482
Å
Cell c
6.2482
Å
α angle
95.55
°
β angle
95.55
°
γ angle
143.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os5W4
Os
5.00 · 55.6%
W
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
0.0575
eV/atom
Corrected total energy
-107.4441
eV
Raw total energy
-107.4441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_113_spg139

Decomposition

Os3W W

Computed at

2023-03-19 15:52:31.432693

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: agm005505085).

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 agm005505085
data_agm005505085
_cell_length_a     6.24816
_cell_length_b     6.24816
_cell_length_c     6.24816
_cell_angle_alpha  95.55493
_cell_angle_beta   95.55493
_cell_angle_gamma  143.74569
_cell_volume       137.09084
_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 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.66437 0.66437 0.32873 1.00000
  Os3 Os 0.33563 0.33563 0.67127 1.00000
  Os4 Os 0.66437 0.33563 0.00000 1.00000
  Os5 Os 0.33563 0.66437 0.00000 1.00000
  W1 W 0.00000 0.68003 0.68003 1.00000
  W2 W 0.00000 0.31997 0.31997 1.00000
  W3 W 0.68003 0.00000 0.68003 1.00000
  W4 W 0.31997 0.00000 0.31997 1.00000
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