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Fe2CuRh6

Alexandria ALEX

Alex-ID: agm005692374 · Space group: Immm (#71)

Basic Information

Formula
Fe2CuRh6
Alex-ID
agm005692374
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
125.80
ų
Cell a
2.6659
Å
Cell b
13.0404
Å
Cell c
7.5753
Å
α angle
149.40
°
β angle
100.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2CuRh6
Fe
2.00 · 22.2%
Cu
1.00 · 11.1%
Rh
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1773
eV/atom
Formation energy
0.1336
eV/atom
Corrected total energy
-63.9920
eV
Raw total energy
-63.9920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
13.2342
Total magnetisation
6.5172
μB

Additional Information

Prototype ID

AB2C6_636_spg71

Decomposition

Cu FeRh3

Computed at

2023-07-07 01:14:51.943152

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: agm005692374).

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 agm005692374
data_agm005692374
_cell_length_a     2.66588
_cell_length_b     13.04041
_cell_length_c     7.57529
_cell_angle_alpha  149.39750
_cell_angle_beta   100.13452
_cell_angle_gamma  89.99992
_cell_volume       125.80262
_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 0.17092 0.17092 0.34183 1.00000
  Fe2 Fe 0.82908 0.82908 0.65817 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.32240 0.49177 0.64479 1.00000
  Rh2 Rh 0.67760 0.50823 0.35521 1.00000
  Rh3 Rh 0.67760 0.84697 0.35521 1.00000
  Rh4 Rh 0.50000 0.14456 1.00000 1.00000
  Rh5 Rh 0.50000 0.85544 0.00000 1.00000
  Rh6 Rh 0.32240 0.15303 0.64479 1.00000
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