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Cr2ReOs

Alexandria ALEX

Alex-ID: agm002819902 · Space group: I-42d (#122)

Basic Information

Formula
Cr2ReOs
Alex-ID
agm002819902
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
156.46
ų
Cell a
5.5256
Å
Cell b
5.5256
Å
Cell c
6.4440
Å
α angle
64.61
°
β angle
64.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2ReOs
Re
2.00 · 25.0%
Os
2.00 · 25.0%
Cr
4.00 · 50.0%

Energy & Stability

Energy above hull
1.7247
eV/atom
Formation energy
1.6784
eV/atom
Corrected total energy
-72.4224
eV
Raw total energy
-72.4224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7249
Total magnetisation
2.1935
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

ReOs Cr

Computed at

2017-01-17 06:58:54

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: agm002819902).

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 agm002819902
data_agm002819902
_cell_length_a     5.52557
_cell_length_b     5.52557
_cell_length_c     6.44397
_cell_angle_alpha  64.61240
_cell_angle_beta   64.61240
_cell_angle_gamma  90.00000
_cell_volume       156.45605
_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 0.50000 0.00000 1.00000
  Re2 Re 0.25000 0.75000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
  Cr1 Cr 0.62944 0.12500 0.25000 1.00000
  Cr2 Cr 0.12056 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.37056 0.75000 1.00000
  Cr4 Cr 0.87500 0.87944 0.75000 1.00000
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