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Ho2HfRh3

Alexandria ALEX

Alex-ID: agm017402543 · Space group: Cmmm (#65)

Basic Information

Formula
Ho2HfRh3
Alex-ID
agm017402543
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
228.81
ų
Cell a
7.3824
Å
Cell b
7.3824
Å
Cell c
6.9868
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2HfRh3
Ho
4.00 · 33.3%
Hf
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.9048
eV/atom
Corrected total energy
-93.1875
eV
Raw total energy
-93.1875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
4.9816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

HoHfRh2 Ho3HfRh4

Computed at

2024-11-08 18:59:40.369007

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: agm017402543).

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 agm017402543
data_agm017402543
_cell_length_a     7.38238
_cell_length_b     7.38238
_cell_length_c     6.98676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.06472
_cell_volume       228.81232
_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 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.33334 0.66666 0.00000 1.00000
  Ho4 Ho 0.66666 0.33334 0.00000 1.00000
  Hf1 Hf 0.33276 0.66724 0.50000 1.00000
  Hf2 Hf 0.66724 0.33276 0.50000 1.00000
  Rh1 Rh 0.82811 0.17189 0.27114 1.00000
  Rh2 Rh 0.50000 0.50000 0.73724 1.00000
  Rh3 Rh 0.17189 0.82811 0.72886 1.00000
  Rh4 Rh 0.82811 0.17189 0.72886 1.00000
  Rh5 Rh 0.17189 0.82811 0.27114 1.00000
  Rh6 Rh 0.50000 0.50000 0.26276 1.00000
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