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OsRhSe

Alexandria ALEX

Alex-ID: agm003973386 · Space group: Fmm2 (#42)

Basic Information

Formula
OsRhSe
Alex-ID
agm003973386
Elements
3
Sites
3
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
47.05
ų
Cell a
7.3696
Å
Cell b
7.1035
Å
Cell c
2.7886
Å
α angle
84.31
°
β angle
73.57
°
γ angle
22.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsRhSe
Os
1.00 · 33.3%
Rh
1.00 · 33.3%
Se
1.00 · 33.3%

Energy & Stability

Energy above hull
0.8818
eV/atom
Formation energy
0.6528
eV/atom
Corrected total energy
-20.1134
eV
Raw total energy
-20.1134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6269
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC_2268_spg8

Decomposition

OsRh8 Rh2Se3 Os

Computed at

2023-02-27 15:36:03.525277

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: agm003973386).

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 agm003973386
data_agm003973386
_cell_length_a     7.36956
_cell_length_b     7.10353
_cell_length_c     2.78858
_cell_angle_alpha  84.31288
_cell_angle_beta   73.56828
_cell_angle_gamma  22.11884
_cell_volume       47.04922
_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 0.99748 0.99748 0.00252 1.00000
  Rh1 Rh 0.33869 0.33869 0.66131 1.00000
  Se1 Se 0.66383 0.66383 0.33617 1.00000
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