Navigation

HEAS Data Platform · Materials Science Database

Cr2Fe3Rh4

Alexandria ALEX

Alex-ID: agm005668155 · Space group: C2/m (#12)

Basic Information

Formula
Cr2Fe3Rh4
Alex-ID
agm005668155
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.63
ų
Cell a
2.7022
Å
Cell b
4.5394
Å
Cell c
11.0722
Å
α angle
67.34
°
β angle
90.00
°
γ angle
72.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Fe3Rh4
Cr
2.00 · 22.2%
Fe
3.00 · 33.3%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0899
eV/atom
Formation energy
-0.0021
eV/atom
Corrected total energy
-74.0598
eV
Raw total energy
-74.0598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
9.3821
Total magnetisation
4.4653
μB

Additional Information

Prototype ID

A2B3C4_845_spg12

Decomposition

Cr2FeRh5 Cr2FeRh3 Fe

Computed at

2023-06-26 23:46:47.737260

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: agm005668155).

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 agm005668155
data_agm005668155
_cell_length_a     2.70223
_cell_length_b     4.53936
_cell_length_c     11.07221
_cell_angle_alpha  67.34134
_cell_angle_beta   89.99998
_cell_angle_gamma  72.68384
_cell_volume       118.63479
_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
  Cr1 Cr 0.33460 0.33079 0.77570 1.00000
  Cr2 Cr 0.66540 0.66921 0.22430 1.00000
  Fe1 Fe 0.33010 0.33981 0.44460 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.66990 0.66019 0.55540 1.00000
  Rh1 Rh 0.66832 0.66335 0.88805 1.00000
  Rh2 Rh 0.00481 0.99039 0.33828 1.00000
  Rh3 Rh 0.99519 0.00961 0.66172 1.00000
  Rh4 Rh 0.33168 0.33665 0.11195 1.00000
Get direct link