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HoScIn2O6

Alexandria ALEX

Alex-ID: agm004951995 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
HoScIn2O6
Alex-ID
agm004951995
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
133.05
ų
Cell a
5.5724
Å
Cell b
5.5724
Å
Cell c
5.9018
Å
α angle
61.83
°
β angle
61.83
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoScIn2O6
Ho
1.00 · 10.0%
Sc
1.00 · 10.0%
In
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-2.9380
eV/atom
Corrected total energy
-75.5782
eV
Raw total energy
-71.3645
eV

Electronic Structure

Indirect band gap
2.5686
eV
Direct band gap
2.6142
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Ho3ScO6 In2O3 Sc2O3

Computed at

2022-07-31 04:40:41.558141

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: agm004951995).

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 agm004951995
data_agm004951995
_cell_length_a     5.57241
_cell_length_b     5.57240
_cell_length_c     5.90175
_cell_angle_alpha  61.83007
_cell_angle_beta   61.83019
_cell_angle_gamma  59.99835
_cell_volume       133.05172
_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 0.80713 0.80714 0.57861 1.00000
  Sc1 Sc 0.31283 0.31283 0.06153 1.00000
  In1 In 0.52505 0.52504 0.42488 1.00000
  In2 In 0.02191 0.02191 0.93424 1.00000
  O1 O 0.60729 0.21752 0.24761 1.00000
  O2 O 0.21752 0.92758 0.24762 1.00000
  O3 O 0.92757 0.60729 0.24760 1.00000
  O4 O 0.40650 0.70700 0.75771 1.00000
  O5 O 0.70699 0.12880 0.75770 1.00000
  O6 O 0.12881 0.40649 0.75769 1.00000
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