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KDy(SnI4)2

Alexandria ALEX

Alex-ID: agm019669130 · Space group: P2/m (#10)

Basic Information

Formula
KDy(SnI4)2
Alex-ID
agm019669130
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
580.04
ų
Cell a
8.0177
Å
Cell b
7.8110
Å
Cell c
9.2628
Å
α angle
89.64
°
β angle
90.07
°
γ angle
89.27
°

Composition

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

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.9663
eV/atom
Corrected total energy
-37.7083
eV
Raw total energy
-37.7083
eV

Electronic Structure

Indirect band gap
2.4040
eV
Direct band gap
2.4927
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_162_spg2

Decomposition

K6SnI8 DyI3 SnI2

Computed at

2024-12-19 06:05:20

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: agm019669130).

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 agm019669130
data_agm019669130
_cell_length_a     8.01766
_cell_length_b     7.81104
_cell_length_c     9.26281
_cell_angle_alpha  89.63818
_cell_angle_beta   90.06601
_cell_angle_gamma  89.27417
_cell_volume       580.03669
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.49898 0.00060 0.74414 1.00000
  Sn2 Sn 0.50102 0.99940 0.25586 1.00000
  I1 I 0.83448 0.21843 0.23127 1.00000
  I2 I 0.30592 0.22870 0.99859 1.00000
  I3 I 0.16986 0.77630 0.22805 1.00000
  I4 I 0.16552 0.78157 0.76873 1.00000
  I5 I 0.69408 0.77130 0.00141 1.00000
  I6 I 0.83014 0.22370 0.77195 1.00000
  I7 I 0.62793 0.75750 0.50165 1.00000
  I8 I 0.37207 0.24250 0.49835 1.00000
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