Navigation

HEAS Data Platform · Materials Science Database

Fe4Co3Rh

Alexandria ALEX

Alex-ID: agm014186397 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe4Co3Rh
Alex-ID
agm014186397
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
96.66
ų
Cell a
6.4844
Å
Cell b
6.4844
Å
Cell c
6.4844
Å
α angle
143.33
°
β angle
143.33
°
γ angle
52.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Co3Rh
Fe
4.00 · 50.0%
Co
3.00 · 37.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.0314
eV/atom
Corrected total energy
-62.8250
eV
Raw total energy
-62.8250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.4458
Total magnetisation
17.7688
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

FeCo Fe4Co3 FeRh3

Computed at

2025-03-15 02:41:01

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: agm014186397).

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 agm014186397
data_agm014186397
_cell_length_a     6.48441
_cell_length_b     6.48441
_cell_length_c     6.48441
_cell_angle_alpha  143.32886
_cell_angle_beta   143.32886
_cell_angle_gamma  52.83207
_cell_volume       96.66009
_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 0.36985 0.86985 0.50000 1.00000
  Fe2 Fe 0.63015 0.13015 0.50000 1.00000
  Fe3 Fe 0.13015 0.63015 0.50000 1.00000
  Fe4 Fe 0.86985 0.36985 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.25050 0.25050 0.00000 1.00000
  Co3 Co 0.74950 0.74950 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
Get direct link