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OsSe2

Alexandria ALEX

Alex-ID: agm005463536 · Space group: I4_1/amd (#141)

Basic Information

Formula
OsSe2
Alex-ID
agm005463536
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
126.18
ų
Cell a
13.8397
Å
Cell b
13.8397
Å
Cell c
13.8397
Å
α angle
167.40
°
β angle
167.40
°
γ angle
17.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsSe2
Os
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5245
eV/atom
Formation energy
0.3478
eV/atom
Corrected total energy
-34.3352
eV
Raw total energy
-34.3352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
4.9777
Total magnetisation
0.0039
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

OsSe2

Computed at

2023-03-21 21:36:00.971959

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: agm005463536).

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 agm005463536
data_agm005463536
_cell_length_a     13.83971
_cell_length_b     13.83971
_cell_length_c     13.83971
_cell_angle_alpha  167.39749
_cell_angle_beta   167.39749
_cell_angle_gamma  17.85894
_cell_volume       126.18358
_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 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.55738 0.55738 0.00000 1.00000
  Se2 Se 0.19262 0.69262 0.50000 1.00000
  Se3 Se 0.44262 0.44262 0.00000 1.00000
  Se4 Se 0.30738 0.80738 0.50000 1.00000
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