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Fe2Co3Rh4

Alexandria ALEX

Alex-ID: agm005659966 · Space group: C2/m (#12)

Basic Information

Formula
Fe2Co3Rh4
Alex-ID
agm005659966
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.44
ų
Cell a
2.6900
Å
Cell b
6.9713
Å
Cell c
6.9154
Å
α angle
114.34
°
β angle
101.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Co3Rh4
Fe
2.00 · 22.2%
Co
3.00 · 33.3%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
0.0432
eV/atom
Corrected total energy
-67.3135
eV
Raw total energy
-67.3135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
12.5600
Total magnetisation
12.4502
μB

Additional Information

Prototype ID

A2B3C4_775_spg12

Decomposition

FeCo Co FeRh3

Computed at

2023-06-27 01:18:57.632872

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: agm005659966).

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 agm005659966
data_agm005659966
_cell_length_a     2.69001
_cell_length_b     6.97132
_cell_length_c     6.91544
_cell_angle_alpha  114.33894
_cell_angle_beta   101.21510
_cell_angle_gamma  90.00000
_cell_volume       115.43520
_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 0.66283 0.98701 0.32566 1.00000
  Fe2 Fe 0.33717 0.01299 0.67434 1.00000
  Co1 Co 0.14767 0.67522 0.29535 1.00000
  Co2 Co 0.85233 0.32478 0.70465 1.00000
  Co3 Co 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.47970 0.66764 0.95939 1.00000
  Rh2 Rh 0.18967 0.32229 0.37934 1.00000
  Rh3 Rh 0.52030 0.33236 0.04061 1.00000
  Rh4 Rh 0.81033 0.67771 0.62066 1.00000
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