Navigation

HEAS Data Platform · Materials Science Database

Os3Se

Alexandria ALEX

Alex-ID: agm005497924 · Space group: I4/mmm (#139)

Basic Information

Formula
Os3Se
Alex-ID
agm005497924
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
123.52
ų
Cell a
8.0768
Å
Cell b
8.0768
Å
Cell c
8.0768
Å
α angle
151.01
°
β angle
151.01
°
γ angle
41.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os3Se
Os
6.00 · 75.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9874
eV/atom
Formation energy
0.9211
eV/atom
Corrected total energy
-66.9910
eV
Raw total energy
-66.9910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
6.9737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_968_spg139

Decomposition

OsSe2 Os

Computed at

2023-03-20 10:35:46.539116

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: agm005497924).

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 agm005497924
data_agm005497924
_cell_length_a     8.07678
_cell_length_b     8.07678
_cell_length_c     8.07678
_cell_angle_alpha  151.00592
_cell_angle_beta   151.00592
_cell_angle_gamma  41.46680
_cell_volume       123.51587
_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 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
  Os3 Os 0.75000 0.25000 0.50000 1.00000
  Os4 Os 0.25000 0.75000 0.50000 1.00000
  Os5 Os 0.86103 0.86103 0.00000 1.00000
  Os6 Os 0.13897 0.13897 0.00000 1.00000
  Se1 Se 0.60526 0.60526 0.00000 1.00000
  Se2 Se 0.39474 0.39474 0.00000 1.00000
Get direct link