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CsHo(SnCl4)2

Alexandria ALEX

Alex-ID: agm019021340 · Space group: P-1 (#2)

Basic Information

Formula
CsHo(SnCl4)2
Alex-ID
agm019021340
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
439.93
ų
Cell a
7.2372
Å
Cell b
7.5095
Å
Cell c
8.2336
Å
α angle
89.50
°
β angle
100.44
°
γ angle
91.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHo(SnCl4)2
Cs
1.00 · 8.3%
Ho
1.00 · 8.3%
Sn
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-2.0226
eV/atom
Corrected total energy
-47.7426
eV
Raw total energy
-47.7426
eV

Electronic Structure

Indirect band gap
3.6205
eV
Direct band gap
3.7694
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_162_spg2

Decomposition

CsHoSnCl6 SnCl2

Computed at

2025-03-02 08:59:43

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: agm019021340).

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 agm019021340
data_agm019021340
_cell_length_a     7.23716
_cell_length_b     7.50954
_cell_length_c     8.23364
_cell_angle_alpha  89.50374
_cell_angle_beta   100.43930
_cell_angle_gamma  91.46057
_cell_volume       439.92589
_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 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00643 0.45622 0.75461 1.00000
  Sn2 Sn 0.99357 0.54378 0.24539 1.00000
  Cl1 Cl 0.85733 0.89222 0.26001 1.00000
  Cl2 Cl 0.75411 0.25360 0.91116 1.00000
  Cl3 Cl 0.21447 0.24028 0.18091 1.00000
  Cl4 Cl 0.14267 0.10778 0.73999 1.00000
  Cl5 Cl 0.24589 0.74640 0.08884 1.00000
  Cl6 Cl 0.78553 0.75972 0.81909 1.00000
  Cl7 Cl 0.23211 0.59027 0.51381 1.00000
  Cl8 Cl 0.76789 0.40973 0.48619 1.00000
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