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Fe2CuRh8

Alexandria ALEX

Alex-ID: agm005990147 · Space group: Immm (#71)

Basic Information

Formula
Fe2CuRh8
Alex-ID
agm005990147
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
155.35
ų
Cell a
3.9973
Å
Cell b
6.7469
Å
Cell c
6.9680
Å
α angle
118.96
°
β angle
106.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2CuRh8
Rh
8.00 · 72.7%
Fe
2.00 · 18.2%
Cu
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1649
eV/atom
Formation energy
0.1249
eV/atom
Corrected total energy
-78.5232
eV
Raw total energy
-78.5232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
16.1186
Total magnetisation
6.7081
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

FeRh7 Cu FeRh3

Computed at

2023-10-13 16:02:53.101529

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: agm005990147).

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 agm005990147
data_agm005990147
_cell_length_a     3.99728
_cell_length_b     6.74688
_cell_length_c     6.96805
_cell_angle_alpha  118.95547
_cell_angle_beta   106.66823
_cell_angle_gamma  90.00000
_cell_volume       155.34593
_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
  Rh1 Rh 0.65450 0.86840 0.30900 1.00000
  Rh2 Rh 0.34550 0.55940 0.69100 1.00000
  Rh3 Rh 0.14935 0.14935 0.29869 1.00000
  Rh4 Rh 1.00000 0.30431 1.00000 1.00000
  Rh5 Rh 0.85065 0.85065 0.70131 1.00000
  Rh6 Rh 0.65450 0.44060 0.30900 1.00000
  Rh7 Rh 0.34550 0.13160 0.69100 1.00000
  Rh8 Rh 0.00000 0.69569 0.00000 1.00000
  Fe1 Fe 0.19920 0.69920 0.39840 1.00000
  Fe2 Fe 0.80080 0.30080 0.60160 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
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