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Ho2ZrRh3

Alexandria ALEX

Alex-ID: agm017676535 · Space group: Imma (#74)

Basic Information

Formula
Ho2ZrRh3
Alex-ID
agm017676535
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
231.30
ų
Cell a
8.2493
Å
Cell b
8.2493
Å
Cell c
8.2493
Å
α angle
146.51
°
β angle
131.08
°
γ angle
60.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2ZrRh3
Ho
4.00 · 33.3%
Zr
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.8592
eV/atom
Corrected total energy
-89.8295
eV
Raw total energy
-89.8295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
8.0390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Ho5ZrRh6 ZrRh

Computed at

2025-02-03 11:09:01

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: agm017676535).

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 agm017676535
data_agm017676535
_cell_length_a     8.24934
_cell_length_b     8.24934
_cell_length_c     8.24934
_cell_angle_alpha  146.50817
_cell_angle_beta   131.08334
_cell_angle_gamma  60.58574
_cell_volume       231.30129
_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 0.41714 0.66714 0.75000 1.00000
  Ho2 Ho 0.74893 0.99893 0.75000 1.00000
  Ho3 Ho 0.58286 0.33286 0.25000 1.00000
  Ho4 Ho 0.25107 0.00107 0.25000 1.00000
  Zr1 Zr 0.08376 0.33376 0.75000 1.00000
  Zr2 Zr 0.91624 0.66624 0.25000 1.00000
  Rh1 Rh 0.15147 0.17152 0.97995 1.00000
  Rh2 Rh 0.30844 0.82848 0.47995 1.00000
  Rh3 Rh 0.50000 0.50000 0.00000 1.00000
  Rh4 Rh 0.84853 0.82848 0.02005 1.00000
  Rh5 Rh 0.00000 0.50000 0.50000 1.00000
  Rh6 Rh 0.69156 0.17152 0.52005 1.00000
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