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ReOs4

Alexandria ALEX

Alex-ID: agm005411257 · Space group: I4/m (#87)

Basic Information

Formula
ReOs4
Alex-ID
agm005411257
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
72.33
ų
Cell a
4.7391
Å
Cell b
4.7391
Å
Cell c
4.7391
Å
α angle
99.56
°
β angle
99.56
°
γ angle
131.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReOs4
Re
1.00 · 20.0%
Os
4.00 · 80.0%

Energy & Stability

Energy above hull
0.1662
eV/atom
Formation energy
0.0991
eV/atom
Corrected total energy
-56.8716
eV
Raw total energy
-56.8716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_0_spg87

Decomposition

ReOs5 ReOs3

Computed at

2023-03-17 19:57:42.445883

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: agm005411257).

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 agm005411257
data_agm005411257
_cell_length_a     4.73907
_cell_length_b     4.73907
_cell_length_c     4.73907
_cell_angle_alpha  99.55528
_cell_angle_beta   99.55528
_cell_angle_gamma  131.91302
_cell_volume       72.33182
_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 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.39917 0.19826 0.59743 1.00000
  Os2 Os 0.60083 0.80174 0.40257 1.00000
  Os3 Os 0.80174 0.39917 0.20091 1.00000
  Os4 Os 0.19826 0.60083 0.79909 1.00000
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