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Fe3(CoRh)2

Alexandria ALEX

Alex-ID: agm009736742 · Space group: C2/m (#12)

Basic Information

Formula
Fe3(CoRh)2
Alex-ID
agm009736742
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
88.41
ų
Cell a
4.8986
Å
Cell b
4.8986
Å
Cell c
6.5423
Å
α angle
81.91
°
β angle
81.91
°
γ angle
34.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3(CoRh)2
Fe
3.00 · 42.9%
Co
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-0.0011
eV/atom
Corrected total energy
-54.3461
eV
Raw total energy
-54.3461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
5.4639
Total magnetisation
14.2185
μB

Additional Information

Prototype ID

A2B2C3_95_spg12

Decomposition

FeCo Fe4Co3 FeRh3

Computed at

2024-04-17 15:15:30.896456

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: agm009736742).

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 agm009736742
data_agm009736742
_cell_length_a     4.89862
_cell_length_b     4.89862
_cell_length_c     6.54232
_cell_angle_alpha  81.90568
_cell_angle_beta   81.90568
_cell_angle_gamma  34.70686
_cell_volume       88.41004
_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 0.14975 0.14975 0.58210 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.85025 0.85025 0.41790 1.00000
  Co1 Co 0.29673 0.29673 0.13357 1.00000
  Co2 Co 0.70327 0.70327 0.86643 1.00000
  Rh1 Rh 0.42731 0.42731 0.71218 1.00000
  Rh2 Rh 0.57269 0.57269 0.28782 1.00000
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