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Ho6In2O

Alexandria ALEX

Alex-ID: agm005809519 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ho6In2O
Alex-ID
agm005809519
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
223.94
ų
Cell a
6.8164
Å
Cell b
6.8164
Å
Cell c
6.8164
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6In2O
Ho
6.00 · 66.7%
In
2.00 · 22.2%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.9370
eV/atom
Corrected total energy
-46.4012
eV
Raw total energy
-45.6989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
7.9709
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_1731_spg139

Decomposition

Ho2In Ho2O3 Ho

Computed at

2023-07-09 03:00:44.097985

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: agm005809519).

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 agm005809519
data_agm005809519
_cell_length_a     6.81638
_cell_length_b     6.81638
_cell_length_c     6.81639
_cell_angle_alpha  59.99789
_cell_angle_beta   59.99790
_cell_angle_gamma  59.99953
_cell_volume       223.94031
_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 0.25257 0.25257 0.74701 1.00000
  Ho2 Ho 0.25279 0.74760 0.25241 1.00000
  Ho3 Ho 0.74721 0.25240 0.74759 1.00000
  Ho4 Ho 0.74760 0.25279 0.25241 1.00000
  Ho5 Ho 0.25240 0.74721 0.74759 1.00000
  Ho6 Ho 0.74743 0.74743 0.25299 1.00000
  In1 In 0.25000 0.25000 0.24993 1.00000
  In2 In 0.75000 0.75000 0.75007 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
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