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HoGa(HO2)2

Alexandria ALEX

Alex-ID: agm004787147 · Space group: I222 (#23)

Alexandria Database API

Basic Information

Formula
HoGa(HO2)2
Alex-ID
agm004787147
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
74.22
ų
Cell a
4.5644
Å
Cell b
4.6394
Å
Cell c
4.6394
Å
α angle
72.30
°
β angle
60.53
°
γ angle
60.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoGa(HO2)2
Ho
1.00 · 12.5%
Ga
1.00 · 12.5%
H
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1894
eV/atom
Formation energy
-2.3276
eV/atom
Corrected total energy
-52.5411
eV
Raw total energy
-49.7319
eV

Electronic Structure

Indirect band gap
2.5298
eV
Direct band gap
2.5298
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_498_spg23

Decomposition

HoHO2 Ho3Ga5O12 H2O

Computed at

2022-07-14 08:53:20.233023

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: agm004787147).

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 agm004787147
data_agm004787147
_cell_length_a     4.56444
_cell_length_b     4.63935
_cell_length_c     4.63935
_cell_angle_alpha  72.29840
_cell_angle_beta   60.53277
_cell_angle_gamma  60.53277
_cell_volume       74.21907
_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 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  H1 H 0.18717 0.31283 0.31283 1.00000
  H2 H 0.81283 0.68717 0.68717 1.00000
  O1 O 0.40886 0.16811 0.44401 1.00000
  O2 O 0.02098 0.83189 0.55599 1.00000
  O3 O 0.97902 0.44401 0.16811 1.00000
  O4 O 0.59114 0.55599 0.83189 1.00000
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