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Ho6ZnS5

Alexandria ALEX

Alex-ID: agm006124155 · Space group: C2/m (#12)

Basic Information

Formula
Ho6ZnS5
Alex-ID
agm006124155
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.63
ų
Cell a
6.8042
Å
Cell b
6.8042
Å
Cell c
6.7841
Å
α angle
99.60
°
β angle
99.60
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6ZnS5
S
5.00 · 41.7%
Zn
1.00 · 8.3%
Ho
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-1.9718
eV/atom
Corrected total energy
-73.0477
eV
Raw total energy
-69.7304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
4.0985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Ho7ZnS5 HoZn2 HoS

Computed at

2023-09-09 11:36:47.406297

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: agm006124155).

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 agm006124155
data_agm006124155
_cell_length_a     6.80421
_cell_length_b     6.80421
_cell_length_c     6.78410
_cell_angle_alpha  99.60050
_cell_angle_beta   99.60049
_cell_angle_gamma  119.93544
_cell_volume       256.62619
_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
  S1 S 0.83187 0.16813 0.50000 1.00000
  S2 S 0.66602 0.33398 1.00000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
  S4 S 0.33398 0.66602 0.00000 1.00000
  S5 S 0.16813 0.83187 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.41847 0.08305 0.24992 1.00000
  Ho2 Ho 0.91695 0.58153 0.75008 1.00000
  Ho3 Ho 0.25145 0.25145 0.74988 1.00000
  Ho4 Ho 0.74855 0.74855 0.25012 1.00000
  Ho5 Ho 0.08305 0.41847 0.24992 1.00000
  Ho6 Ho 0.58153 0.91695 0.75008 1.00000
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