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Ho2Al3Rh

Alexandria ALEX

Alex-ID: agm005686685 · Space group: R-3m (#166)

Basic Information

Formula
Ho2Al3Rh
Alex-ID
agm005686685
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
114.44
ų
Cell a
5.4846
Å
Cell b
5.4846
Å
Cell c
5.4141
Å
α angle
90.04
°
β angle
120.54
°
γ angle
119.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Al3Rh
Ho
2.00 · 33.3%
Al
3.00 · 50.0%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-0.7078
eV/atom
Corrected total energy
-31.9918
eV
Raw total energy
-31.9918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0459
eV
DOS at Fermi level
3.7329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Ho3Al5Rh HoAlRh

Computed at

2023-08-07 03:29:24.007638

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: agm005686685).

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 agm005686685
data_agm005686685
_cell_length_a     5.48465
_cell_length_b     5.48465
_cell_length_c     5.41409
_cell_angle_alpha  90.03883
_cell_angle_beta   120.54280
_cell_angle_gamma  119.84703
_cell_volume       114.43578
_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 0.74879 0.37436 0.12315 1.00000
  Ho2 Ho 0.25121 0.62564 0.87685 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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