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HEAS Data Platform · Materials Science Database

Ga3H5Rh12

Alexandria ALEX

Alex-ID: agm001819682 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Ga3H5Rh12
Alex-ID
agm001819682
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
958.28
ų
Cell a
10.7573
Å
Cell b
10.7573
Å
Cell c
10.7573
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3H5Rh12
Ga
12.00 · 15.0%
H
20.00 · 25.0%
Rh
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1726
eV/atom
Formation energy
-0.0768
eV/atom
Corrected total energy
-460.1565
eV
Raw total energy
-460.1565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
91.4090
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

GaHRh3 H8Rh3 Rh

Computed at

2021-07-23 20:43:16.370612

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: agm001819682).

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 agm001819682
data_agm001819682
_cell_length_a     10.75733
_cell_length_b     10.75733
_cell_length_c     10.75733
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       958.27799
_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
  Ga1 Ga 0.75000 0.37500 0.12500 1.00000
  Ga2 Ga 0.87500 0.75000 0.12500 1.00000
  Ga3 Ga 0.37500 0.75000 0.62500 1.00000
  Ga4 Ga 0.25000 0.12500 0.37500 1.00000
  Ga5 Ga 0.87500 0.12500 0.25000 1.00000
  Ga6 Ga 0.37500 0.62500 0.25000 1.00000
  Ga7 Ga 0.62500 0.37500 0.75000 1.00000
  Ga8 Ga 0.12500 0.87500 0.75000 1.00000
  Ga9 Ga 0.75000 0.87500 0.62500 1.00000
  Ga10 Ga 0.62500 0.25000 0.37500 1.00000
  Ga11 Ga 0.12500 0.25000 0.87500 1.00000
  Ga12 Ga 0.25000 0.62500 0.87500 1.00000
  H1 H 0.12500 0.37500 0.25000 1.00000
  H2 H 0.00000 0.50000 0.00000 1.00000
  H3 H 0.00000 0.00000 0.00000 1.00000
  H4 H 0.37500 0.25000 0.12500 1.00000
  H5 H 0.50000 0.00000 0.50000 1.00000
  H6 H 0.50000 0.50000 0.00000 1.00000
  H7 H 0.12500 0.75000 0.37500 1.00000
  H8 H 0.75000 0.12500 0.87500 1.00000
  H9 H 0.75000 0.62500 0.37500 1.00000
  H10 H 0.37500 0.12500 0.75000 1.00000
  H11 H 0.62500 0.87500 0.25000 1.00000
  H12 H 0.50000 0.50000 0.50000 1.00000
  H13 H 0.50000 0.00000 0.00000 1.00000
  H14 H 0.00000 0.00000 0.50000 1.00000
  H15 H 0.25000 0.37500 0.62500 1.00000
  H16 H 0.25000 0.87500 0.12500 1.00000
  H17 H 0.00000 0.50000 0.50000 1.00000
  H18 H 0.87500 0.25000 0.62500 1.00000
  H19 H 0.62500 0.75000 0.87500 1.00000
  H20 H 0.87500 0.62500 0.75000 1.00000
  Rh1 Rh 0.69901 0.10685 0.01182 1.00000
  Rh2 Rh 0.31281 0.51182 0.40497 1.00000
  Rh3 Rh 0.98818 0.39315 0.30099 1.00000
  Rh4 Rh 0.51182 0.19901 0.10685 1.00000
  Rh5 Rh 0.59217 0.69901 0.68719 1.00000
  Rh6 Rh 0.98818 0.59503 0.18719 1.00000
  Rh7 Rh 0.31281 0.80099 0.40783 1.00000
  Rh8 Rh 0.09503 0.90783 0.10685 1.00000
  Rh9 Rh 0.59503 0.98818 0.68719 1.00000
  Rh10 Rh 0.69901 0.59217 0.18719 1.00000
  Rh11 Rh 0.80099 0.48818 0.39315 1.00000
  Rh12 Rh 0.81281 0.90497 0.01182 1.00000
  Rh13 Rh 0.10685 0.69901 0.51182 1.00000
  Rh14 Rh 0.39315 0.40497 0.09217 1.00000
  Rh15 Rh 0.09217 0.90497 0.39315 1.00000
  Rh16 Rh 0.40783 0.10685 0.59503 1.00000
  Rh17 Rh 0.09217 0.18719 0.19901 1.00000
  Rh18 Rh 0.48818 0.68719 0.09503 1.00000
  Rh19 Rh 0.81281 0.90783 0.30099 1.00000
  Rh20 Rh 0.10685 0.40783 0.09503 1.00000
  Rh21 Rh 0.39315 0.98818 0.80099 1.00000
  Rh22 Rh 0.59503 0.60685 0.40783 1.00000
  Rh23 Rh 0.90497 0.81281 0.51182 1.00000
  Rh24 Rh 0.80099 0.31281 0.90783 1.00000
  Rh25 Rh 0.40497 0.39315 0.59217 1.00000
  Rh26 Rh 0.09503 0.18719 0.48818 1.00000
  Rh27 Rh 0.19901 0.68719 0.09217 1.00000
  Rh28 Rh 0.18719 0.09217 0.69901 1.00000
  Rh29 Rh 0.60685 0.01182 0.19901 1.00000
  Rh30 Rh 0.89315 0.59217 0.90497 1.00000
  Rh31 Rh 0.51182 0.31281 0.90497 1.00000
  Rh32 Rh 0.59217 0.89315 0.40497 1.00000
  Rh33 Rh 0.90783 0.81281 0.80099 1.00000
  Rh34 Rh 0.90783 0.09503 0.60685 1.00000
  Rh35 Rh 0.89315 0.30099 0.48818 1.00000
  Rh36 Rh 0.18719 0.09503 0.98818 1.00000
  Rh37 Rh 0.60685 0.59503 0.90783 1.00000
  Rh38 Rh 0.40497 0.01182 0.31281 1.00000
  Rh39 Rh 0.30099 0.40783 0.81281 1.00000
  Rh40 Rh 0.19901 0.51182 0.60685 1.00000
  Rh41 Rh 0.90497 0.09217 0.89315 1.00000
  Rh42 Rh 0.68719 0.19901 0.59217 1.00000
  Rh43 Rh 0.48818 0.80099 0.89315 1.00000
  Rh44 Rh 0.01182 0.40497 0.81281 1.00000
  Rh45 Rh 0.40783 0.30099 0.31281 1.00000
  Rh46 Rh 0.01182 0.60685 0.69901 1.00000
  Rh47 Rh 0.68719 0.48818 0.59503 1.00000
  Rh48 Rh 0.30099 0.89315 0.98818 1.00000
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