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Cr(Fe2Re)2

Alexandria ALEX

Alex-ID: agm006065481 · Space group: Cmmm (#65)

Basic Information

Formula
Cr(Fe2Re)2
Alex-ID
agm006065481
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
90.16
ų
Cell a
4.5950
Å
Cell b
4.5951
Å
Cell c
4.8878
Å
α angle
89.97
°
β angle
89.97
°
γ angle
60.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(Fe2Re)2
Cr
1.00 · 14.3%
Fe
4.00 · 57.1%
Re
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2209
eV/atom
Formation energy
0.1773
eV/atom
Corrected total energy
-67.1295
eV
Raw total energy
-67.1295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.8189
Total magnetisation
6.9838
μB

Additional Information

Prototype ID

AB2C4_1720_spg8

Decomposition

CrFe3Re2 Fe

Computed at

2023-09-13 15:51:13

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: agm006065481).

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 agm006065481
data_agm006065481
_cell_length_a     4.59505
_cell_length_b     4.59505
_cell_length_c     4.88782
_cell_angle_alpha  89.96886
_cell_angle_beta   89.96886
_cell_angle_gamma  60.87620
_cell_volume       90.15577
_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 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Fe3 Fe 0.83458 0.83458 0.50008 1.00000
  Fe4 Fe 0.16542 0.16542 0.49992 1.00000
  Re1 Re 0.49974 0.49975 0.25727 1.00000
  Re2 Re 0.50026 0.50025 0.74273 1.00000
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