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FeReOs

Alexandria ALEX

Alex-ID: agm005679092 · Space group: Cmce (#64)

Basic Information

Formula
FeReOs
Alex-ID
agm005679092
Elements
3
Sites
12
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
161.95
ų
Cell a
4.9730
Å
Cell b
4.9730
Å
Cell c
7.2509
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeReOs
Fe
4.00 · 33.3%
Re
4.00 · 33.3%
Os
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1897
eV/atom
Formation energy
0.1279
eV/atom
Corrected total energy
-127.0268
eV
Raw total energy
-127.0268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
10.9589
Total magnetisation
4.2114
μB

Additional Information

Prototype ID

ABC_8467_spg64

Decomposition

ReOs Fe

Computed at

2023-06-17 07:58:56.505053

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: agm005679092).

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 agm005679092
data_agm005679092
_cell_length_a     4.97296
_cell_length_b     4.97296
_cell_length_c     7.25093
_cell_angle_alpha  90.00012
_cell_angle_beta   90.00014
_cell_angle_gamma  115.42639
_cell_volume       161.94881
_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
  Fe1 Fe 0.12011 0.87989 0.57772 1.00000
  Fe2 Fe 0.37989 0.62011 0.07772 1.00000
  Fe3 Fe 0.87989 0.12011 0.42228 1.00000
  Fe4 Fe 0.62011 0.37989 0.92228 1.00000
  Re1 Re 0.62653 0.87347 0.75000 1.00000
  Re2 Re 0.87347 0.62653 0.25000 1.00000
  Re3 Re 0.37347 0.12653 0.25000 1.00000
  Re4 Re 0.12653 0.37347 0.75000 1.00000
  Os1 Os 0.37011 0.62989 0.41218 1.00000
  Os2 Os 0.12989 0.87011 0.91218 1.00000
  Os3 Os 0.62989 0.37011 0.58782 1.00000
  Os4 Os 0.87011 0.12989 0.08782 1.00000
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