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Cr3Re

Alexandria ALEX

Alex-ID: agm005495232 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr3Re
Alex-ID
agm005495232
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
102.14
ų
Cell a
8.2512
Å
Cell b
8.2512
Å
Cell c
8.2512
Å
α angle
154.74
°
β angle
154.74
°
γ angle
36.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Re
Cr
6.00 · 75.0%
Re
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2938
eV/atom
Formation energy
0.2713
eV/atom
Corrected total energy
-80.4664
eV
Raw total energy
-80.4664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
13.1825
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Cr7Re6 Cr

Computed at

2023-03-18 19:17:46.023185

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: agm005495232).

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 agm005495232
data_agm005495232
_cell_length_a     8.25117
_cell_length_b     8.25117
_cell_length_c     8.25117
_cell_angle_alpha  154.74252
_cell_angle_beta   154.74252
_cell_angle_gamma  36.02125
_cell_volume       102.14499
_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
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.12487 0.12487 0.00000 1.00000
  Cr3 Cr 0.87513 0.87513 0.00000 1.00000
  Cr4 Cr 0.75000 0.25000 0.50000 1.00000
  Cr5 Cr 0.25000 0.75000 0.50000 1.00000
  Cr6 Cr 0.00000 0.50000 0.50000 1.00000
  Re1 Re 0.37478 0.37478 0.00000 1.00000
  Re2 Re 0.62522 0.62522 0.00000 1.00000
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