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Fe2Cu2Rh7

Alexandria ALEX

Alex-ID: agm005569342 · Space group: C2/m (#12)

Basic Information

Formula
Fe2Cu2Rh7
Alex-ID
agm005569342
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.49
ų
Cell a
4.9033
Å
Cell b
4.9033
Å
Cell c
6.4559
Å
α angle
97.71
°
β angle
97.71
°
γ angle
95.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Cu2Rh7
Fe
2.00 · 18.2%
Cu
2.00 · 18.2%
Rh
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1562
eV/atom
Formation energy
0.1183
eV/atom
Corrected total energy
-75.4041
eV
Raw total energy
-75.4041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
16.0418
Total magnetisation
8.3468
μB

Additional Information

Prototype ID

A2B2C7_231_spg12

Decomposition

FeRh7 Cu FeRh3

Computed at

2023-06-04 07:59:05.525307

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: agm005569342).

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 agm005569342
data_agm005569342
_cell_length_a     4.90332
_cell_length_b     4.90332
_cell_length_c     6.45587
_cell_angle_alpha  97.71362
_cell_angle_beta   97.71362
_cell_angle_gamma  95.19216
_cell_volume       151.48569
_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 0.39392 0.39392 0.64903 1.00000
  Fe2 Fe 0.60608 0.60608 0.35097 1.00000
  Cu1 Cu 0.31898 0.68102 1.00000 1.00000
  Cu2 Cu 0.68102 0.31898 0.00000 1.00000
  Rh1 Rh 0.91370 0.53788 0.69501 1.00000
  Rh2 Rh 0.46212 0.08630 0.30499 1.00000
  Rh3 Rh 0.08630 0.46212 0.30499 1.00000
  Rh4 Rh 0.53788 0.91370 0.69501 1.00000
  Rh5 Rh 0.00000 0.00000 0.50000 1.00000
  Rh6 Rh 0.84187 0.84187 0.08485 1.00000
  Rh7 Rh 0.15813 0.15813 0.91515 1.00000
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