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OsSe

Alexandria ALEX

Alex-ID: agm005431324 · Space group: Cm (#8)

Basic Information

Formula
OsSe
Alex-ID
agm005431324
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
114.55
ų
Cell a
6.4907
Å
Cell b
6.4907
Å
Cell c
7.3482
Å
α angle
56.34
°
β angle
56.34
°
γ angle
26.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsSe
Os
3.00 · 50.0%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.5960
eV/atom
Formation energy
0.4634
eV/atom
Corrected total energy
-41.3805
eV
Raw total energy
-41.3805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0751
eV
DOS at Fermi level
3.1567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1700_spg8

Decomposition

OsSe2 Os

Computed at

2023-03-21 22:07:54.032524

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: agm005431324).

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 agm005431324
data_agm005431324
_cell_length_a     6.49072
_cell_length_b     6.49072
_cell_length_c     7.34824
_cell_angle_alpha  56.33780
_cell_angle_beta   56.33780
_cell_angle_gamma  26.75946
_cell_volume       114.54884
_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 0.93473 0.93473 0.09597 1.00000
  Os2 Os 0.36565 0.36565 0.88995 1.00000
  Os3 Os 0.44224 0.44224 0.41459 1.00000
  Se1 Se 0.63086 0.63086 0.02325 1.00000
  Se2 Se 0.02170 0.02170 0.59175 1.00000
  Se3 Se 0.77147 0.77147 0.48449 1.00000
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