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Fe7Rh

Alexandria ALEX

Alex-ID: agm005547754 · Space group: R-3m (#166)

Basic Information

Formula
Fe7Rh
Alex-ID
agm005547754
Elements
2
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
193.84
ų
Cell a
5.7874
Å
Cell b
5.7874
Å
Cell c
5.7874
Å
α angle
90.14
°
β angle
90.14
°
γ angle
89.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe7Rh
Fe
14.00 · 87.5%
Rh
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.0011
eV/atom
Corrected total energy
-133.1985
eV
Raw total energy
-133.1985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6058
Total magnetisation
36.6857
μB

Additional Information

Prototype ID

AB7_17_spg166

Decomposition

Fe3Rh Fe

Computed at

2023-05-29 10:19:35.425281

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: agm005547754).

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 agm005547754
data_agm005547754
_cell_length_a     5.78740
_cell_length_b     5.78740
_cell_length_c     5.78740
_cell_angle_alpha  90.13980
_cell_angle_beta   90.13982
_cell_angle_gamma  89.86019
_cell_volume       193.84148
_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 0.62136 0.62136 0.37864 1.00000
  Fe2 Fe 0.62096 0.12903 0.37904 1.00000
  Fe3 Fe 0.12903 0.62096 0.37904 1.00000
  Fe4 Fe 0.12794 0.12794 0.37699 1.00000
  Fe5 Fe 0.87206 0.37699 0.12794 1.00000
  Fe6 Fe 0.37699 0.87206 0.12794 1.00000
  Fe7 Fe 0.37904 0.37904 0.12903 1.00000
  Fe8 Fe 0.62096 0.62096 0.87097 1.00000
  Fe9 Fe 0.62301 0.12794 0.87206 1.00000
  Fe10 Fe 0.12794 0.62301 0.87206 1.00000
  Fe11 Fe 0.87206 0.87206 0.62301 1.00000
  Fe12 Fe 0.87097 0.37904 0.62096 1.00000
  Fe13 Fe 0.37904 0.87097 0.62096 1.00000
  Fe14 Fe 0.37864 0.37864 0.62136 1.00000
  Rh1 Rh 0.86968 0.86968 0.13032 1.00000
  Rh2 Rh 0.13032 0.13032 0.86968 1.00000
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