Navigation

HEAS Data Platform · Materials Science Database

Os3W

Alexandria ALEX

Alex-ID: agm002192425 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Os3W
Alex-ID
agm002192425
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
117.80
ų
Cell a
4.4088
Å
Cell b
5.5546
Å
Cell c
5.5546
Å
α angle
60.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os3W
Os
6.00 · 75.0%
W
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0507
eV/atom
Corrected total energy
-93.6907
eV
Raw total energy
-93.6907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Os3W

Computed at

2018-06-01 10:55:00

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: agm002192425).

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 agm002192425
data_agm002192425
_cell_length_a     4.40881
_cell_length_b     5.55460
_cell_length_c     5.55460
_cell_angle_alpha  59.99969
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       117.80314
_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 0.75000 0.66636 0.16682 1.00000
  Os2 Os 0.75000 0.16682 0.16682 1.00000
  Os3 Os 0.75000 0.16682 0.66636 1.00000
  Os4 Os 0.25000 0.33364 0.83318 1.00000
  Os5 Os 0.25000 0.83318 0.83318 1.00000
  Os6 Os 0.25000 0.83318 0.33364 1.00000
  W1 W 0.25000 0.33333 0.33333 1.00000
  W2 W 0.75000 0.66667 0.66667 1.00000
Get direct link