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HoEr2Rh3

Alexandria ALEX

Alex-ID: agm032171402 · Space group: C2/m (#12)

Basic Information

Formula
HoEr2Rh3
Alex-ID
agm032171402
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.74
ų
Cell a
7.5843
Å
Cell b
7.5843
Å
Cell c
8.3408
Å
α angle
56.91
°
β angle
123.09
°
γ angle
143.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr2Rh3
Ho
2.00 · 16.7%
Er
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.9335
eV/atom
Corrected total energy
-82.7189
eV
Raw total energy
-82.7189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
3.8022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5189_spg2

Decomposition

HoEr2Rh3

Computed at

2024-11-30 00:30:05.820016

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: agm032171402).

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 agm032171402
data_agm032171402
_cell_length_a     7.58429
_cell_length_b     7.58429
_cell_length_c     8.34076
_cell_angle_alpha  56.90953
_cell_angle_beta   123.09047
_cell_angle_gamma  143.06638
_cell_volume       235.74390
_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 0.33349 0.66651 0.00002 1.00000
  Ho2 Ho 0.66651 0.33349 0.99998 1.00000
  Er1 Er 0.16660 0.83340 0.49979 1.00000
  Er2 Er 0.83340 0.16660 0.50021 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Er4 Er 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.41643 0.58357 0.74932 1.00000
  Rh2 Rh 0.25008 0.74992 0.25100 1.00000
  Rh3 Rh 0.58357 0.41643 0.25068 1.00000
  Rh4 Rh 0.08266 0.91734 0.74891 1.00000
  Rh5 Rh 0.74992 0.25008 0.74900 1.00000
  Rh6 Rh 0.91734 0.08266 0.25109 1.00000
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