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Fe2Co3Rh

Alexandria ALEX

Alex-ID: agm005809273 · Space group: C2/m (#12)

Basic Information

Formula
Fe2Co3Rh
Alex-ID
agm005809273
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.62
ų
Cell a
4.0736
Å
Cell b
6.4849
Å
Cell c
7.0517
Å
α angle
123.13
°
β angle
90.00
°
γ angle
108.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Co3Rh
Fe
4.00 · 33.3%
Co
6.00 · 50.0%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
0.0452
eV/atom
Corrected total energy
-90.7542
eV
Raw total energy
-90.7542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
10.5664
Total magnetisation
23.3020
μB

Additional Information

Prototype ID

AB2C3_1032_spg12

Decomposition

FeCo Co FeRh3

Computed at

2023-08-17 18:00:46.112276

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: agm005809273).

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 agm005809273
data_agm005809273
_cell_length_a     4.07364
_cell_length_b     6.48486
_cell_length_c     7.05171
_cell_angle_alpha  123.12709
_cell_angle_beta   90.00000
_cell_angle_gamma  108.30578
_cell_volume       144.61862
_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 0.53111 0.06222 0.85877 1.00000
  Fe2 Fe 0.46889 0.93778 0.14123 1.00000
  Fe3 Fe 0.78913 0.57827 0.13745 1.00000
  Fe4 Fe 0.21087 0.42173 0.86255 1.00000
  Co1 Co 0.28609 0.57217 0.59788 1.00000
  Co2 Co 0.96310 0.92621 0.62614 1.00000
  Co3 Co 0.61745 0.23491 0.62963 1.00000
  Co4 Co 0.38255 0.76509 0.37037 1.00000
  Co5 Co 0.03690 0.07379 0.37386 1.00000
  Co6 Co 0.71391 0.42783 0.40212 1.00000
  Rh1 Rh 0.86793 0.73586 0.87344 1.00000
  Rh2 Rh 0.13207 0.26414 0.12656 1.00000
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