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Ho4IO10

Alexandria ALEX

Alex-ID: agm005994722 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Ho4IO10
Alex-ID
agm005994722
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
188.00
ų
Cell a
5.3803
Å
Cell b
6.4946
Å
Cell c
6.4946
Å
α angle
80.12
°
β angle
65.53
°
γ angle
65.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4IO10
Ho
4.00 · 26.7%
I
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.1823
eV/atom
Formation energy
-2.7844
eV/atom
Corrected total energy
-111.2125
eV
Raw total energy
-104.1896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3180
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

HoIO5 Ho6IO12 HoO2

Computed at

2023-08-08 10:03:53.070578

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: agm005994722).

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 agm005994722
data_agm005994722
_cell_length_a     5.38028
_cell_length_b     6.49458
_cell_length_c     6.49458
_cell_angle_alpha  80.12072
_cell_angle_beta   65.53020
_cell_angle_gamma  65.53020
_cell_volume       188.00146
_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 0.40325 0.79117 0.40233 1.00000
  Ho2 Ho 0.80558 0.59767 0.79117 1.00000
  Ho3 Ho 0.19442 0.40233 0.20883 1.00000
  Ho4 Ho 0.59675 0.20883 0.59767 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.67121 0.28276 0.91775 1.00000
  O3 O 0.04604 0.08225 0.28276 1.00000
  O4 O 0.41104 0.91775 0.71724 1.00000
  O5 O 0.87171 0.71724 0.08225 1.00000
  O6 O 0.32879 0.71724 0.08225 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.12829 0.28276 0.91775 1.00000
  O9 O 0.58896 0.08225 0.28276 1.00000
  O10 O 0.95396 0.91775 0.71724 1.00000
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