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Ho3S4Cl

Alexandria ALEX

Alex-ID: agm006100583 · Space group: Cc (#9)

Basic Information

Formula
Ho3S4Cl
Alex-ID
agm006100583
Elements
3
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
424.54
ų
Cell a
6.8781
Å
Cell b
7.6748
Å
Cell c
9.6666
Å
α angle
109.09
°
β angle
90.00
°
γ angle
116.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3S4Cl
S
8.00 · 50.0%
Ho
6.00 · 37.5%
Cl
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-2.4711
eV/atom
Corrected total energy
-102.5365
eV
Raw total energy
-97.2288
eV

Electronic Structure

Indirect band gap
2.3386
eV
Direct band gap
2.5161
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1225_spg9

Decomposition

HoSCl Ho2S3

Computed at

2023-10-06 12:03:10.415034

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: agm006100583).

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 agm006100583
data_agm006100583
_cell_length_a     6.87809
_cell_length_b     7.67477
_cell_length_c     9.66657
_cell_angle_alpha  109.09468
_cell_angle_beta   90.00000
_cell_angle_gamma  116.62169
_cell_volume       424.54072
_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 0.26741 0.21122 0.93485 1.00000
  S2 S 0.94380 0.21122 0.43485 1.00000
  S3 S 0.55893 0.44277 0.64593 1.00000
  S4 S 0.88384 0.44277 0.14593 1.00000
  S5 S 0.10657 0.60376 0.84070 1.00000
  S6 S 0.49719 0.60376 0.34070 1.00000
  S7 S 0.04884 0.76040 0.52741 1.00000
  S8 S 0.71157 0.76040 0.02741 1.00000
  Ho1 Ho 0.67567 0.36811 0.88223 1.00000
  Ho2 Ho 0.69245 0.36811 0.38223 1.00000
  Ho3 Ho 0.28156 0.57485 0.58117 1.00000
  Ho4 Ho 0.29328 0.57485 0.08117 1.00000
  Ho5 Ho 0.93027 0.83774 0.79802 1.00000
  Ho6 Ho 0.90747 0.83774 0.29802 1.00000
  Cl1 Cl 0.64604 0.98089 0.73952 1.00000
  Cl2 Cl 0.33486 0.98089 0.23952 1.00000
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