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HoGa2H8Rh

Alexandria ALEX

Alex-ID: agm007226846 · Space group: P-1 (#2)

Basic Information

Formula
HoGa2H8Rh
Alex-ID
agm007226846
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
123.19
ų
Cell a
4.2302
Å
Cell b
5.7282
Å
Cell c
6.8347
Å
α angle
55.70
°
β angle
67.12
°
γ angle
67.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoGa2H8Rh
Ho
1.00 · 8.3%
Ga
2.00 · 16.7%
H
8.00 · 66.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1970
eV/atom
Formation energy
-0.1981
eV/atom
Corrected total energy
-46.2838
eV
Raw total energy
-46.2838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2669
eV
DOS at Fermi level
0.4821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1150_spg2

Decomposition

Ga3Rh HoH3 Ga17Rh10 HoH11

Computed at

2024-01-28 13:29:48.794152

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: agm007226846).

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 agm007226846
data_agm007226846
_cell_length_a     4.23018
_cell_length_b     5.72824
_cell_length_c     6.83473
_cell_angle_alpha  55.70239
_cell_angle_beta   67.12386
_cell_angle_gamma  67.64434
_cell_volume       123.19445
_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 0.50000 0.50000 1.00000
  Ga1 Ga 0.37376 0.06313 0.30679 1.00000
  Ga2 Ga 0.62624 0.93687 0.69321 1.00000
  H1 H 0.28198 0.21971 0.82732 1.00000
  H2 H 0.28716 0.68042 0.08197 1.00000
  H3 H 0.97272 0.98177 0.76873 1.00000
  H4 H 0.71802 0.78029 0.17268 1.00000
  H5 H 0.71284 0.31958 0.91803 1.00000
  H6 H 0.02728 0.01823 0.23127 1.00000
  H7 H 0.61282 0.32320 0.47271 1.00000
  H8 H 0.38718 0.67680 0.52729 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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