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Er2Cu3Rh

Alexandria ALEX

Alex-ID: agm033265722 · Space group: R-3m (#166)

Basic Information

Formula
Er2Cu3Rh
Alex-ID
agm033265722
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
101.15
ų
Cell a
5.3528
Å
Cell b
5.3528
Å
Cell c
5.3528
Å
α angle
57.08
°
β angle
57.08
°
γ angle
57.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Cu3Rh
Er
2.00 · 33.3%
Cu
3.00 · 50.0%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-0.3939
eV/atom
Corrected total energy
-31.3201
eV
Raw total energy
-31.3201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0336
eV
DOS at Fermi level
3.5596
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Er2Cu7 ErCu2 ErRh

Computed at

2025-04-13 15:45:14

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: agm033265722).

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 agm033265722
data_agm033265722
_cell_length_a     5.35283
_cell_length_b     5.35283
_cell_length_c     5.35283
_cell_angle_alpha  57.07766
_cell_angle_beta   57.07766
_cell_angle_gamma  57.07766
_cell_volume       101.14680
_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 0.37650 0.37650 0.37650 1.00000
  Er2 Er 0.62350 0.62350 0.62350 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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