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Er3Fe2Rh7

Alexandria ALEX

Alex-ID: agm024498909 · Space group: R-3m (#166)

Basic Information

Formula
Er3Fe2Rh7
Alex-ID
agm024498909
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
203.78
ų
Cell a
8.8755
Å
Cell b
8.8755
Å
Cell c
8.8755
Å
α angle
34.85
°
β angle
34.85
°
γ angle
34.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Fe2Rh7
Er
3.00 · 25.0%
Fe
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-0.5161
eV/atom
Corrected total energy
-88.2669
eV
Raw total energy
-88.2669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
12.3049
Total magnetisation
6.2964
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Fe2Rh ErRh2

Computed at

2025-05-16 03:56:25

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: agm024498909).

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 agm024498909
data_agm024498909
_cell_length_a     8.87553
_cell_length_b     8.87553
_cell_length_c     8.87553
_cell_angle_alpha  34.84834
_cell_angle_beta   34.84834
_cell_angle_gamma  34.84834
_cell_volume       203.77631
_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 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.13982 0.13982 0.13982 1.00000
  Er3 Er 0.86018 0.86018 0.86018 1.00000
  Fe1 Fe 0.33356 0.33356 0.33356 1.00000
  Fe2 Fe 0.66644 0.66644 0.66644 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.07764 0.58180 0.58180 1.00000
  Rh3 Rh 0.58180 0.58180 0.07764 1.00000
  Rh4 Rh 0.58180 0.07764 0.58180 1.00000
  Rh5 Rh 0.92236 0.41820 0.41820 1.00000
  Rh6 Rh 0.41820 0.92236 0.41820 1.00000
  Rh7 Rh 0.41820 0.41820 0.92236 1.00000
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