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HoIO

Alexandria ALEX

Alex-ID: agm003201932 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
HoIO
Alex-ID
agm003201932
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
151.66
ų
Cell a
11.6448
Å
Cell b
11.6448
Å
Cell c
11.6448
Å
α angle
19.36
°
β angle
19.36
°
γ angle
19.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoIO
I
2.00 · 33.3%
Ho
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0705
eV/atom
Formation energy
-2.8961
eV/atom
Corrected total energy
-39.5502
eV
Raw total energy
-38.1456
eV

Electronic Structure

Indirect band gap
2.2883
eV
Direct band gap
2.3092
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_38_spg166

Decomposition

HoIO

Computed at

2021-12-06 11:06:11

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: agm003201932).

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 agm003201932
data_agm003201932
_cell_length_a     11.64483
_cell_length_b     11.64483
_cell_length_c     11.64483
_cell_angle_alpha  19.35672
_cell_angle_beta   19.35672
_cell_angle_gamma  19.35671
_cell_volume       151.66029
_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
  I1 I 0.10406 0.10406 0.10406 1.00000
  I2 I 0.89594 0.89594 0.89594 1.00000
  Ho1 Ho 0.37396 0.37396 0.37396 1.00000
  Ho2 Ho 0.62604 0.62604 0.62604 1.00000
  O1 O 0.30842 0.30842 0.30842 1.00000
  O2 O 0.69158 0.69158 0.69158 1.00000
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