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KHo(SnI4)2

Alexandria ALEX

Alex-ID: agm013365729 · Space group: P2/m (#10)

Basic Information

Formula
KHo(SnI4)2
Alex-ID
agm013365729
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
578.85
ų
Cell a
8.0032
Å
Cell b
7.8153
Å
Cell c
9.2556
Å
α angle
89.62
°
β angle
90.06
°
γ angle
89.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHo(SnI4)2
K
1.00 · 8.3%
Ho
1.00 · 8.3%
Sn
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.9642
eV/atom
Corrected total energy
-37.6575
eV
Raw total energy
-37.6575
eV

Electronic Structure

Indirect band gap
2.4038
eV
Direct band gap
2.4883
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1144_spg2

Decomposition

K6SnI8 HoI3 SnI2

Computed at

2024-12-21 21:51:13

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: agm013365729).

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 agm013365729
data_agm013365729
_cell_length_a     8.00318
_cell_length_b     7.81529
_cell_length_c     9.25559
_cell_angle_alpha  89.62360
_cell_angle_beta   90.05908
_cell_angle_gamma  89.30060
_cell_volume       578.85491
_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
  K1 K 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.49920 0.00067 0.74413 1.00000
  Sn2 Sn 0.50080 0.99933 0.25587 1.00000
  I1 I 0.83568 0.21736 0.23099 1.00000
  I2 I 0.30508 0.22808 0.99877 1.00000
  I3 I 0.16904 0.77654 0.22708 1.00000
  I4 I 0.16432 0.78264 0.76901 1.00000
  I5 I 0.69492 0.77192 0.00123 1.00000
  I6 I 0.83096 0.22346 0.77292 1.00000
  I7 I 0.62742 0.75702 0.50176 1.00000
  I8 I 0.37258 0.24298 0.49824 1.00000
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