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HoZr(BiRh)2

Alexandria ALEX

Alex-ID: agm011680902 · Space group: R3m (#160)

Basic Information

Formula
HoZr(BiRh)2
Alex-ID
agm011680902
Elements
4
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
140.66
ų
Cell a
8.0514
Å
Cell b
8.0514
Å
Cell c
8.0514
Å
α angle
33.38
°
β angle
33.38
°
γ angle
33.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoZr(BiRh)2
Ho
1.00 · 16.7%
Zr
1.00 · 16.7%
Bi
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.7284
eV/atom
Corrected total energy
-39.9621
eV
Raw total energy
-39.9621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_838_spg12

Decomposition

HoBiRh ZrBiRh

Computed at

2024-12-09 22:28:52

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: agm011680902).

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 agm011680902
data_agm011680902
_cell_length_a     8.05138
_cell_length_b     8.05138
_cell_length_c     8.05138
_cell_angle_alpha  33.37703
_cell_angle_beta   33.37703
_cell_angle_gamma  33.37703
_cell_volume       140.66325
_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 0.33271 0.33271 0.33271 1.00000
  Zr1 Zr 0.83402 0.83402 0.83402 1.00000
  Bi1 Bi 0.08440 0.08440 0.08440 1.00000
  Bi2 Bi 0.58190 0.58190 0.58190 1.00000
  Rh1 Rh 0.20495 0.20495 0.20495 1.00000
  Rh2 Rh 0.71249 0.71249 0.71249 1.00000
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