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ReOs3

Alexandria ALEX

Alex-ID: agm005494972 · Space group: P4/nmm (#129)

Basic Information

Formula
ReOs3
Alex-ID
agm005494972
Elements
2
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
119.84
ų
Cell a
3.2797
Å
Cell b
3.2797
Å
Cell c
11.1415
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReOs3
Re
2.00 · 25.0%
Os
6.00 · 75.0%

Energy & Stability

Energy above hull
0.7216
eV/atom
Formation energy
0.6382
eV/atom
Corrected total energy
-87.1688
eV
Raw total energy
-87.1688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
11.1781
Total magnetisation
2.8747
μB

Additional Information

Prototype ID

AB3_42_spg129

Decomposition

ReOs3

Computed at

2023-03-19 03:31:22.786457

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: agm005494972).

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 agm005494972
data_agm005494972
_cell_length_a     3.27970
_cell_length_b     3.27970
_cell_length_c     11.14153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       119.84305
_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
  Re1 Re 0.50000 0.00000 0.43374 1.00000
  Re2 Re 0.00000 0.50000 0.56626 1.00000
  Os1 Os 0.50000 0.00000 0.69442 1.00000
  Os2 Os 0.00000 0.50000 0.81116 1.00000
  Os3 Os 0.50000 0.00000 0.93530 1.00000
  Os4 Os 0.00000 0.50000 0.06470 1.00000
  Os5 Os 0.50000 0.00000 0.18884 1.00000
  Os6 Os 0.00000 0.50000 0.30558 1.00000
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