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Ho(S3Cl)2

Alexandria ALEX

Alex-ID: agm005674159 · Space group: P-1 (#2)

Basic Information

Formula
Ho(S3Cl)2
Alex-ID
agm005674159
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
273.05
ų
Cell a
4.0474
Å
Cell b
8.0819
Å
Cell c
9.1414
Å
α angle
113.76
°
β angle
93.24
°
γ angle
90.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(S3Cl)2
Ho
1.00 · 11.1%
S
6.00 · 66.7%
Cl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1297
eV/atom
Formation energy
-1.2239
eV/atom
Corrected total energy
-42.8656
eV
Raw total energy
-38.8848
eV

Electronic Structure

Indirect band gap
0.0851
eV
Direct band gap
0.4732
eV
DOS at Fermi level
1.3628
Total magnetisation
0.9912
μB

Additional Information

Prototype ID

AB2C6_3188_spg12

Decomposition

HoS18 HoCl3

Computed at

2023-07-09 16:59:50.251259

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: agm005674159).

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 agm005674159
data_agm005674159
_cell_length_a     4.04744
_cell_length_b     8.08186
_cell_length_c     9.14142
_cell_angle_alpha  113.76015
_cell_angle_beta   93.23668
_cell_angle_gamma  90.68380
_cell_volume       273.04511
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.88833 0.50507 0.28149 1.00000
  S2 S 0.11167 0.49493 0.71851 1.00000
  S3 S 0.88503 0.71818 0.70396 1.00000
  S4 S 0.89710 0.27863 0.54629 1.00000
  S5 S 0.10290 0.72137 0.45371 1.00000
  S6 S 0.11497 0.28182 0.29604 1.00000
  Cl1 Cl 0.50358 0.85257 0.09654 1.00000
  Cl2 Cl 0.49642 0.14743 0.90346 1.00000
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