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Ho2SbS2

Alexandria ALEX

Alex-ID: agm003401082 · Space group: C2/c (#15)

Basic Information

Formula
Ho2SbS2
Alex-ID
agm003401082
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
272.41
ų
Cell a
6.9793
Å
Cell b
6.9793
Å
Cell c
6.6676
Å
α angle
110.70
°
β angle
110.70
°
γ angle
97.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2SbS2
Ho
4.00 · 40.0%
Sb
2.00 · 20.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2886
eV/atom
Formation energy
-1.6656
eV/atom
Corrected total energy
-59.7243
eV
Raw total energy
-57.0704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0403
eV
DOS at Fermi level
4.3142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1418_spg74

Decomposition

Ho2S3 HoSb Sb

Computed at

2022-02-12 01:07:51.313673

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: agm003401082).

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 agm003401082
data_agm003401082
_cell_length_a     6.97931
_cell_length_b     6.97931
_cell_length_c     6.66760
_cell_angle_alpha  110.70197
_cell_angle_beta   110.70197
_cell_angle_gamma  97.14796
_cell_volume       272.40862
_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 0.40962 0.59038 0.25000 1.00000
  Ho2 Ho 0.81770 0.18230 0.25000 1.00000
  Ho3 Ho 0.18230 0.81770 0.75000 1.00000
  Ho4 Ho 0.59038 0.40962 0.75000 1.00000
  Sb1 Sb 0.12100 0.87900 0.25000 1.00000
  Sb2 Sb 0.87900 0.12100 0.75000 1.00000
  S1 S 0.77681 0.56762 0.53110 1.00000
  S2 S 0.43238 0.22319 0.96890 1.00000
  S3 S 0.56762 0.77681 0.03110 1.00000
  S4 S 0.22319 0.43238 0.46890 1.00000
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