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CrFe6Re5

Alexandria ALEX

Alex-ID: agm006136241 · Space group: Immm (#71)

Basic Information

Formula
CrFe6Re5
Alex-ID
agm006136241
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
156.11
ų
Cell a
4.1935
Å
Cell b
7.2611
Å
Cell c
7.2541
Å
α angle
59.97
°
β angle
73.20
°
γ angle
54.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrFe6Re5
Cr
1.00 · 8.3%
Fe
6.00 · 50.0%
Re
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2126
eV/atom
Formation energy
0.1690
eV/atom
Corrected total energy
-120.6122
eV
Raw total energy
-120.6122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
12.0666
Total magnetisation
15.4423
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

CrFe3Re2 Fe7Re6 Re

Computed at

2023-08-25 01:47:12.820920

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: agm006136241).

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 agm006136241
data_agm006136241
_cell_length_a     4.19349
_cell_length_b     7.26107
_cell_length_c     7.25410
_cell_angle_alpha  59.96821
_cell_angle_beta   73.19920
_cell_angle_gamma  54.72259
_cell_volume       156.11190
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.74288 0.75685 0.00000 1.00000
  Fe2 Fe 0.75366 0.08170 0.32915 1.00000
  Fe3 Fe 0.24634 0.58915 0.32915 1.00000
  Fe4 Fe 0.24634 0.91830 0.67085 1.00000
  Fe5 Fe 0.75366 0.41085 0.67085 1.00000
  Fe6 Fe 0.25712 0.24315 1.00000 1.00000
  Re1 Re 0.50000 0.16822 0.66356 1.00000
  Re2 Re 1.00000 0.66586 0.66829 1.00000
  Re3 Re 0.00000 0.33414 0.33171 1.00000
  Re4 Re 0.50000 0.50000 0.00000 1.00000
  Re5 Re 0.50000 0.83178 0.33644 1.00000
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