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Ho3ErRh4

Alexandria ALEX

Alex-ID: agm012571364 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho3ErRh4
Alex-ID
agm012571364
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
158.03
ų
Cell a
7.5972
Å
Cell b
7.5972
Å
Cell c
7.5972
Å
α angle
142.97
°
β angle
142.97
°
γ angle
53.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3ErRh4
Ho
3.00 · 37.5%
Er
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.9177
eV/atom
Corrected total energy
-55.0455
eV
Raw total energy
-55.0455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
4.0242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Ho5ErRh6 Ho2ErRh3

Computed at

2024-11-02 21:45:40.899477

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: agm012571364).

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 agm012571364
data_agm012571364
_cell_length_a     7.59715
_cell_length_b     7.59715
_cell_length_c     7.59715
_cell_angle_alpha  142.97015
_cell_angle_beta   142.97015
_cell_angle_gamma  53.37010
_cell_volume       158.02657
_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
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.24986 0.24986 0.00000 1.00000
  Ho3 Ho 0.75014 0.75014 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.87531 0.37531 0.50000 1.00000
  Rh2 Rh 0.12469 0.62469 0.50000 1.00000
  Rh3 Rh 0.62469 0.12469 0.50000 1.00000
  Rh4 Rh 0.37531 0.87531 0.50000 1.00000
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