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Cs3HoCl6

Alexandria ALEX

Alex-ID: agm016509102 · Space group: C2/m (#12)

Basic Information

Formula
Cs3HoCl6
Alex-ID
agm016509102
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.34
ų
Cell a
8.0630
Å
Cell b
8.0630
Å
Cell c
8.3993
Å
α angle
62.17
°
β angle
62.17
°
γ angle
60.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3HoCl6
Cs
3.00 · 30.0%
Ho
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-2.5188
eV/atom
Corrected total energy
-39.8587
eV
Raw total energy
-39.8587
eV

Electronic Structure

Indirect band gap
5.0342
eV
Direct band gap
5.1611
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_253_spg1

Decomposition

Cs3HoCl6

Computed at

2024-11-07 03:56:40.747406

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: agm016509102).

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 agm016509102
data_agm016509102
_cell_length_a     8.06301
_cell_length_b     8.06301
_cell_length_c     8.39935
_cell_angle_alpha  62.16756
_cell_angle_beta   62.16756
_cell_angle_gamma  60.65402
_cell_volume       400.34439
_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
  Cs1 Cs 0.24183 0.24183 0.27582 1.00000
  Cs2 Cs 0.75817 0.75817 0.72418 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.70761 0.70761 0.18711 1.00000
  Cl2 Cl 0.66421 0.20748 0.35249 1.00000
  Cl3 Cl 0.79252 0.33579 0.64751 1.00000
  Cl4 Cl 0.20748 0.66421 0.35249 1.00000
  Cl5 Cl 0.33579 0.79252 0.64751 1.00000
  Cl6 Cl 0.29239 0.29239 0.81289 1.00000
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