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Ho2Sb2O7

Alexandria ALEX

Alex-ID: agm005259109 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Ho2Sb2O7
Alex-ID
agm005259109
Elements
3
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
302.48
ų
Cell a
7.5356
Å
Cell b
7.5356
Å
Cell c
7.5356
Å
α angle
121.33
°
β angle
118.63
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Sb2O7
Ho
4.00 · 18.2%
Sb
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
-2.7846
eV/atom
Corrected total energy
-165.4797
eV
Raw total energy
-155.6477
eV

Electronic Structure

Indirect band gap
1.5462
eV
Direct band gap
1.5462
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_1083_spg74

Decomposition

Ho3Sb5O12 HoSbO4 Ho3SbO7

Computed at

2023-05-09 05:38:40.679084

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: agm005259109).

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 agm005259109
data_agm005259109
_cell_length_a     7.53562
_cell_length_b     7.53562
_cell_length_c     7.53562
_cell_angle_alpha  121.32557
_cell_angle_beta   118.62546
_cell_angle_gamma  90.05831
_cell_volume       302.48364
_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 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  Sb3 Sb 0.50000 0.50000 0.50000 1.00000
  Sb4 Sb 0.50000 0.00000 0.50000 1.00000
  O1 O 0.11735 0.82757 0.19201 1.00000
  O2 O 0.11885 0.86785 0.74900 1.00000
  O3 O 0.38265 0.57466 0.71022 1.00000
  O4 O 0.13556 0.42534 0.80799 1.00000
  O5 O 0.63556 0.82757 0.71022 1.00000
  O6 O 0.38115 0.13015 0.74900 1.00000
  O7 O 0.75000 0.47854 0.72854 1.00000
  O8 O 0.25000 0.52146 0.27146 1.00000
  O9 O 0.61885 0.86985 0.25100 1.00000
  O10 O 0.61735 0.42534 0.28978 1.00000
  O11 O 0.86444 0.57466 0.19201 1.00000
  O12 O 0.36444 0.17243 0.28978 1.00000
  O13 O 0.88115 0.13215 0.25100 1.00000
  O14 O 0.88265 0.17243 0.80799 1.00000
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