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Fe3Rh2

Alexandria ALEX

Alex-ID: agm003193552 · Space group: R-3m (#166)

Basic Information

Formula
Fe3Rh2
Alex-ID
agm003193552
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
66.29
ų
Cell a
2.6974
Å
Cell b
10.6344
Å
Cell c
2.6974
Å
α angle
82.71
°
β angle
120.00
°
γ angle
97.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Rh2
Fe
3.00 · 60.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
0.0414
eV/atom
Corrected total energy
-39.8841
eV
Raw total energy
-39.8841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2226
Total magnetisation
9.6829
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

Fe2Rh Fe4Rh3

Computed at

2021-12-03 13:54:52.587060

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: agm003193552).

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 agm003193552
data_agm003193552
_cell_length_a     2.69741
_cell_length_b     10.63442
_cell_length_c     2.69741
_cell_angle_alpha  82.71388
_cell_angle_beta   120.00000
_cell_angle_gamma  97.28612
_cell_volume       66.28721
_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 0.00178 0.00533 0.99822 1.00000
  Fe2 Fe 0.39822 0.19467 0.60178 1.00000
  Fe3 Fe 0.20000 0.60000 0.80000 1.00000
  Rh1 Rh 0.79853 0.39558 0.20147 1.00000
  Rh2 Rh 0.60147 0.80442 0.39853 1.00000
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