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Cr5FeRh6

Alexandria ALEX

Alex-ID: agm006114817 · Space group: Immm (#71)

Basic Information

Formula
Cr5FeRh6
Alex-ID
agm006114817
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
158.08
ų
Cell a
3.7897
Å
Cell b
7.0277
Å
Cell c
7.0277
Å
α angle
108.06
°
β angle
105.64
°
γ angle
105.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5FeRh6
Cr
5.00 · 41.7%
Rh
6.00 · 50.0%
Fe
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.0714
eV/atom
Corrected total energy
-101.5450
eV
Raw total energy
-101.5450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
12.5995
Total magnetisation
0.8026
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Cr2FeRh5 Cr CrRh2

Computed at

2023-08-24 23:07:16.204498

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: agm006114817).

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 agm006114817
data_agm006114817
_cell_length_a     3.78967
_cell_length_b     7.02768
_cell_length_c     7.02768
_cell_angle_alpha  108.06453
_cell_angle_beta   105.64199
_cell_angle_gamma  105.64197
_cell_volume       158.08118
_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 0.16881 0.83119 1.00000
  Cr2 Cr 1.00000 0.33663 0.66337 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  Cr4 Cr 0.00000 0.66337 0.33663 1.00000
  Cr5 Cr 0.50000 0.83119 0.16881 1.00000
  Rh1 Rh 0.25046 0.08367 0.41725 1.00000
  Rh2 Rh 0.74954 0.58275 0.91633 1.00000
  Rh3 Rh 0.75091 0.25091 0.25091 1.00000
  Rh4 Rh 0.24909 0.74909 0.74909 1.00000
  Rh5 Rh 0.25046 0.41725 0.08367 1.00000
  Rh6 Rh 0.74954 0.91633 0.58275 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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