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Fe8Rh

Alexandria ALEX

Alex-ID: agm005504733 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe8Rh
Alex-ID
agm005504733
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
102.00
ų
Cell a
5.6324
Å
Cell b
5.6324
Å
Cell c
5.6324
Å
α angle
95.78
°
β angle
95.78
°
γ angle
142.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe8Rh
Fe
8.00 · 88.9%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1305
eV/atom
Formation energy
0.1113
eV/atom
Corrected total energy
-74.0514
eV
Raw total energy
-74.0514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.5700
Total magnetisation
0.2307
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Fe3Rh Fe

Computed at

2023-03-19 13:13:00.579970

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: agm005504733).

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 agm005504733
data_agm005504733
_cell_length_a     5.63240
_cell_length_b     5.63240
_cell_length_c     5.63240
_cell_angle_alpha  95.78206
_cell_angle_beta   95.78206
_cell_angle_gamma  142.98809
_cell_volume       102.00116
_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 0.33950 0.00000 0.33950 1.00000
  Fe2 Fe 0.66050 0.00000 0.66050 1.00000
  Fe3 Fe 0.00000 0.66050 0.66050 1.00000
  Fe4 Fe 0.32838 0.67162 0.00000 1.00000
  Fe5 Fe 0.67162 0.67162 0.34325 1.00000
  Fe6 Fe 0.00000 0.33950 0.33950 1.00000
  Fe7 Fe 0.32838 0.32838 0.65675 1.00000
  Fe8 Fe 0.67162 0.32838 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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