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HoH8Rh5

Alexandria ALEX

Alex-ID: agm007345097 · Space group: P1 (#1)

Basic Information

Formula
HoH8Rh5
Alex-ID
agm007345097
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
119.52
ų
Cell a
5.1961
Å
Cell b
5.2263
Å
Cell c
5.8318
Å
α angle
63.47
°
β angle
65.43
°
γ angle
60.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoH8Rh5
Ho
1.00 · 7.1%
H
8.00 · 57.1%
Rh
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.2707
eV/atom
Corrected total energy
-71.0435
eV
Raw total energy
-71.0435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
7.6447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_262_spg82

Decomposition

Ho(H2Rh)3 H8Rh3 Rh

Computed at

2024-03-16 05:51:20.191789

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: agm007345097).

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 agm007345097
data_agm007345097
_cell_length_a     5.19608
_cell_length_b     5.22631
_cell_length_c     5.83176
_cell_angle_alpha  63.46524
_cell_angle_beta   65.42694
_cell_angle_gamma  60.66912
_cell_volume       119.51811
_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 0.76122 0.37925 0.53324 1.00000
  H1 H 0.16290 0.30387 0.71531 1.00000
  H2 H 0.93718 0.91892 0.94292 1.00000
  H3 H 0.23744 0.16628 0.18670 1.00000
  H4 H 0.36874 0.48332 0.32417 1.00000
  H5 H 0.31533 0.73515 0.68138 1.00000
  H6 H 0.68270 0.92984 0.69673 1.00000
  H7 H 0.83088 0.88129 0.32274 1.00000
  H8 H 0.63924 0.54791 0.95921 1.00000
  Rh1 Rh 0.08589 0.70914 0.53464 1.00000
  Rh2 Rh 0.94243 0.19983 0.04316 1.00000
  Rh3 Rh 0.43560 0.06044 0.49362 1.00000
  Rh4 Rh 0.26358 0.55283 0.02977 1.00000
  Rh5 Rh 0.58687 0.88195 0.03642 1.00000
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