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Ho(GaO2)4

Alexandria ALEX

Alex-ID: agm097649461 · Space group: P1 (#1)

Basic Information

Formula
Ho(GaO2)4
Alex-ID
agm097649461
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
166.03
ų
Cell a
5.4746
Å
Cell b
6.2903
Å
Cell c
5.6786
Å
α angle
120.32
°
β angle
100.42
°
γ angle
84.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(GaO2)4
Ho
1.00 · 7.7%
Ga
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1432
eV/atom
Formation energy
-2.4129
eV/atom
Corrected total energy
-87.7286
eV
Raw total energy
-82.1103
eV

Electronic Structure

Indirect band gap
0.9882
eV
Direct band gap
1.0372
eV
DOS at Fermi level
-0.0381
Total magnetisation
1.0246
μB

Additional Information

Prototype ID

AB4C8_1609_spg8

Decomposition

Ho3Ga5O12 HoO5 Ga2O3

Computed at

2025-06-22 10:41:26

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: agm097649461).

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 agm097649461
data_agm097649461
_cell_length_a     5.47460
_cell_length_b     6.29030
_cell_length_c     5.67857
_cell_angle_alpha  120.31795
_cell_angle_beta   100.41578
_cell_angle_gamma  84.72323
_cell_volume       166.02642
_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 0.29051 0.86339 0.86464 1.00000
  Ga1 Ga 0.75374 0.82667 0.39561 1.00000
  Ga2 Ga 0.78861 0.20993 0.21723 1.00000
  Ga3 Ga 0.89825 0.38925 0.85034 1.00000
  Ga4 Ga 0.34827 0.21595 0.58453 1.00000
  O1 O 0.64135 0.35724 0.56175 1.00000
  O2 O 0.13052 0.10583 0.24552 1.00000
  O3 O 0.44749 0.87749 0.51927 1.00000
  O4 O 0.97445 0.04273 0.70382 1.00000
  O5 O 0.67026 0.88263 0.09941 1.00000
  O6 O 0.16637 0.50721 0.79287 1.00000
  O7 O 0.50298 0.21134 0.93921 1.00000
  O8 O 0.88722 0.51033 0.22581 1.00000
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