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Er2FeRh3

Alexandria ALEX

Alex-ID: agm033134545 · Space group: R-3m (#166)

Basic Information

Formula
Er2FeRh3
Alex-ID
agm033134545
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
104.00
ų
Cell a
5.1071
Å
Cell b
5.1071
Å
Cell c
5.1071
Å
α angle
64.76
°
β angle
64.76
°
γ angle
64.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2FeRh3
Er
2.00 · 33.3%
Fe
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-0.6716
eV/atom
Corrected total energy
-43.6720
eV
Raw total energy
-43.6720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3935
Total magnetisation
2.7810
μB

Additional Information

Prototype ID

AB2C3_174_spg44

Decomposition

ErRh2 Fe ErRh

Computed at

2025-04-13 15:54:28

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: agm033134545).

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 agm033134545
data_agm033134545
_cell_length_a     5.10712
_cell_length_b     5.10712
_cell_length_c     5.10712
_cell_angle_alpha  64.75982
_cell_angle_beta   64.75982
_cell_angle_gamma  64.75982
_cell_volume       104.00278
_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
  Er1 Er 0.37111 0.37111 0.37111 1.00000
  Er2 Er 0.62889 0.62889 0.62889 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
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