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HoCrSbO6

Alexandria ALEX

Alex-ID: agm005081972 · Space group: P-31c (#163)

Basic Information

Formula
HoCrSbO6
Alex-ID
agm005081972
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
218.24
ų
Cell a
5.4250
Å
Cell b
5.4250
Å
Cell c
8.5626
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoCrSbO6
Ho
2.00 · 11.1%
Cr
2.00 · 11.1%
Sb
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2590
eV/atom
Formation energy
-2.3425
eV/atom
Corrected total energy
-138.3123
eV
Raw total energy
-125.8588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.8560
Total magnetisation
3.9971
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Ho2CrSbO7 CrSbO4 Ho2Cr3O12 HoSbO4

Computed at

2022-08-09 08:54:40.972675

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: agm005081972).

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 agm005081972
data_agm005081972
_cell_length_a     5.42497
_cell_length_b     5.42497
_cell_length_c     8.56259
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       218.23793
_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 0.33333 0.66667 0.25000 1.00000
  Ho2 Ho 0.66667 0.33333 0.75000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.66667 0.33333 0.25000 1.00000
  Sb2 Sb 0.33333 0.66667 0.75000 1.00000
  O1 O 0.69456 0.66050 0.12314 1.00000
  O2 O 0.96593 0.30544 0.12314 1.00000
  O3 O 0.30544 0.96593 0.62314 1.00000
  O4 O 0.03407 0.69456 0.87686 1.00000
  O5 O 0.33950 0.30544 0.37686 1.00000
  O6 O 0.96593 0.66050 0.37686 1.00000
  O7 O 0.66050 0.96593 0.87686 1.00000
  O8 O 0.69456 0.03407 0.37686 1.00000
  O9 O 0.03407 0.33950 0.62314 1.00000
  O10 O 0.33950 0.03407 0.12314 1.00000
  O11 O 0.66050 0.69456 0.62314 1.00000
  O12 O 0.30544 0.33950 0.87686 1.00000
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