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HoCuSb2S5

Alexandria ALEX

Alex-ID: agm005157708 · Space group: Cmc2_1 (#36)

Basic Information

Formula
HoCuSb2S5
Alex-ID
agm005157708
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
450.71
ų
Cell a
3.8796
Å
Cell b
9.8967
Å
Cell c
11.9707
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoCuSb2S5
Ho
2.00 · 11.1%
Cu
2.00 · 11.1%
Sb
4.00 · 22.2%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-1.0991
eV/atom
Corrected total energy
-95.0245
eV
Raw total energy
-88.3899
eV

Electronic Structure

Indirect band gap
0.6405
eV
Direct band gap
0.6405
eV
DOS at Fermi level
-0.1055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

Sb2S3 CuSbS2 Ho2S3

Computed at

2023-01-26 06:11:22.523618

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: agm005157708).

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 agm005157708
data_agm005157708
_cell_length_a     3.87962
_cell_length_b     9.89667
_cell_length_c     11.97074
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.30351
_cell_volume       450.70527
_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 0.80053 0.60107 0.51247 1.00000
  Ho2 Ho 0.19947 0.39893 0.01247 1.00000
  Cu1 Cu 0.57323 0.14646 0.95585 1.00000
  Cu2 Cu 0.42677 0.85354 0.45585 1.00000
  Sb1 Sb 0.92250 0.84500 0.76552 1.00000
  Sb2 Sb 0.16120 0.32240 0.67428 1.00000
  Sb3 Sb 0.07750 0.15500 0.26552 1.00000
  Sb4 Sb 0.83880 0.67760 0.17428 1.00000
  S1 S 0.34076 0.68153 0.02674 1.00000
  S2 S 0.67979 0.35958 0.86239 1.00000
  S3 S 0.50825 0.01650 0.79302 1.00000
  S4 S 0.28956 0.57912 0.67411 1.00000
  S5 S 0.94104 0.88208 0.55960 1.00000
  S6 S 0.65924 0.31847 0.52674 1.00000
  S7 S 0.32021 0.64042 0.36239 1.00000
  S8 S 0.49175 0.98350 0.29302 1.00000
  S9 S 0.71044 0.42088 0.17411 1.00000
  S10 S 0.05896 0.11792 0.05960 1.00000
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