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Fe7Rh5

Alexandria ALEX

Alex-ID: agm067477298 · Space group: Immm (#71)

Basic Information

Formula
Fe7Rh5
Alex-ID
agm067477298
Elements
2
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
160.22
ų
Cell a
7.3168
Å
Cell b
7.3168
Å
Cell c
7.3168
Å
α angle
146.42
°
β angle
131.73
°
γ angle
60.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe7Rh5
Fe
7.00 · 58.3%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.0506
eV/atom
Corrected total energy
-96.6034
eV
Raw total energy
-96.6034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
8.2730
Total magnetisation
26.2985
μB

Additional Information

Prototype ID

A5B7_704_spg1

Decomposition

Fe2Rh Fe4Rh3

Computed at

2025-03-15 02:48:43

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: agm067477298).

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 agm067477298
data_agm067477298
_cell_length_a     7.31681
_cell_length_b     7.31681
_cell_length_c     7.31681
_cell_angle_alpha  146.41702
_cell_angle_beta   131.72757
_cell_angle_gamma  60.08761
_cell_volume       160.22171
_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
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.40773 0.16301 0.24473 1.00000
  Fe3 Fe 0.91828 0.16301 0.75527 1.00000
  Fe4 Fe 0.24137 0.50000 0.74137 1.00000
  Fe5 Fe 0.75863 0.50000 0.25863 1.00000
  Fe6 Fe 0.08172 0.83699 0.24473 1.00000
  Fe7 Fe 0.59227 0.83699 0.75527 1.00000
  Rh1 Rh 0.83174 0.33174 0.50000 1.00000
  Rh2 Rh 0.66624 0.66624 0.00000 1.00000
  Rh3 Rh 0.50000 0.00000 0.50000 1.00000
  Rh4 Rh 0.33376 0.33376 0.00000 1.00000
  Rh5 Rh 0.16826 0.66826 0.50000 1.00000
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