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Ho2SbS5

Alexandria ALEX

Alex-ID: agm003473752 · Space group: Cmcm (#63)

Basic Information

Formula
Ho2SbS5
Alex-ID
agm003473752
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
450.95
ų
Cell a
5.2653
Å
Cell b
7.1263
Å
Cell c
12.9333
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2SbS5
Ho
4.00 · 25.0%
Sb
2.00 · 12.5%
S
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1069
eV/atom
Formation energy
-1.6853
eV/atom
Corrected total energy
-94.7985
eV
Raw total energy
-88.1639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_412_spg63

Decomposition

SbS2 Ho2S3

Computed at

2022-02-23 04:36:38.700804

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: agm003473752).

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 agm003473752
data_agm003473752
_cell_length_a     5.26525
_cell_length_b     7.12631
_cell_length_c     12.93330
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.68007
_cell_volume       450.95268
_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 0.84466 0.68933 0.43405 1.00000
  Ho2 Ho 0.84466 0.68933 0.06595 1.00000
  Ho3 Ho 0.15534 0.31067 0.56595 1.00000
  Ho4 Ho 0.15534 0.31067 0.93405 1.00000
  Sb1 Sb 0.82808 0.65615 0.75000 1.00000
  Sb2 Sb 0.17192 0.34385 0.25000 1.00000
  S1 S 0.95607 0.91213 0.89263 1.00000
  S2 S 0.95607 0.91213 0.60737 1.00000
  S3 S 0.30380 0.60760 0.41660 1.00000
  S4 S 0.30380 0.60760 0.08340 1.00000
  S5 S 0.73025 0.46050 0.25000 1.00000
  S6 S 0.26975 0.53950 0.75000 1.00000
  S7 S 0.69620 0.39240 0.58340 1.00000
  S8 S 0.69620 0.39240 0.91660 1.00000
  S9 S 0.04393 0.08787 0.10737 1.00000
  S10 S 0.04393 0.08787 0.39263 1.00000
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