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K5(SmI6)2

Alexandria ALEX

Alex-ID: agm005658496 · Space group: C2/m (#12)

Basic Information

Formula
K5(SmI6)2
Alex-ID
agm005658496
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
956.89
ų
Cell a
8.7678
Å
Cell b
10.9233
Å
Cell c
11.4948
Å
α angle
106.79
°
β angle
90.00
°
γ angle
113.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5(SmI6)2
K
5.00 · 26.3%
Sm
2.00 · 10.5%
I
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-1.3135
eV/atom
Corrected total energy
-58.5163
eV
Raw total energy
-58.5163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
5.5555
Total magnetisation
0.9351
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

K3SmI6 KI3 SmI3

Computed at

2023-06-25 21:38:55.134172

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: agm005658496).

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 agm005658496
data_agm005658496
_cell_length_a     8.76785
_cell_length_b     10.92330
_cell_length_c     11.49478
_cell_angle_alpha  106.79020
_cell_angle_beta   90.00000
_cell_angle_gamma  113.66178
_cell_volume       956.88578
_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 0.29101 0.58202 0.63918 1.00000
  K2 K 0.31019 0.62038 0.16411 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.68981 0.37962 0.83589 1.00000
  K5 K 0.70899 0.41798 0.36082 1.00000
  Sm1 Sm 0.74808 0.00000 0.00000 1.00000
  Sm2 Sm 0.25192 0.00000 0.00000 1.00000
  I1 I 0.00639 0.01278 0.19278 1.00000
  I2 I 0.09672 0.67941 0.92304 1.00000
  I3 I 0.58269 0.67941 0.92304 1.00000
  I4 I 0.12563 0.71353 0.43537 1.00000
  I5 I 0.58790 0.71353 0.43537 1.00000
  I6 I 0.49473 0.98947 0.80114 1.00000
  I7 I 0.50527 0.01053 0.19886 1.00000
  I8 I 0.87437 0.28647 0.56463 1.00000
  I9 I 0.41210 0.28647 0.56463 1.00000
  I10 I 0.90328 0.32059 0.07696 1.00000
  I11 I 0.41731 0.32059 0.07696 1.00000
  I12 I 0.99361 0.98722 0.80722 1.00000
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