Navigation

HEAS Data Platform · Materials Science Database

Ho2SbO2

Alexandria ALEX

Alex-ID: agm003387481 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ho2SbO2
Alex-ID
agm003387481
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
184.89
ų
Cell a
7.3578
Å
Cell b
6.4039
Å
Cell c
6.1754
Å
α angle
77.78
°
β angle
52.79
°
γ angle
54.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2SbO2
Ho
4.00 · 40.0%
Sb
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1154
eV/atom
Formation energy
-2.9036
eV/atom
Corrected total energy
-75.4282
eV
Raw total energy
-72.6190
eV

Electronic Structure

Indirect band gap
0.1935
eV
Direct band gap
0.2423
eV
DOS at Fermi level
0.4025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_453_spg15

Decomposition

Ho2SbO2

Computed at

2022-02-11 10:20:47.150878

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: agm003387481).

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 agm003387481
data_agm003387481
_cell_length_a     7.35779
_cell_length_b     6.40393
_cell_length_c     6.17539
_cell_angle_alpha  77.78119
_cell_angle_beta   52.79089
_cell_angle_gamma  54.71993
_cell_volume       184.89439
_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 0.60227 0.71011 0.88867 1.00000
  Ho2 Ho 0.80002 0.21160 0.38797 1.00000
  Ho3 Ho 0.39772 0.28989 0.11133 1.00000
  Ho4 Ho 0.19997 0.78840 0.61203 1.00000
  Sb1 Sb 0.79134 0.76075 0.25647 1.00000
  Sb2 Sb 0.20865 0.23925 0.74353 1.00000
  O1 O 0.51605 0.47617 0.22936 1.00000
  O2 O 0.77682 0.97771 0.73101 1.00000
  O3 O 0.22317 0.02229 0.26899 1.00000
  O4 O 0.48395 0.52383 0.77064 1.00000
Get direct link