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KSmI4

Alexandria ALEX

Alex-ID: agm003742829 · Space group: C2/c (#15)

Basic Information

Formula
KSmI4
Alex-ID
agm003742829
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
599.35
ų
Cell a
7.7114
Å
Cell b
8.9194
Å
Cell c
10.3650
Å
α angle
112.30
°
β angle
108.25
°
γ angle
97.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSmI4
K
2.00 · 16.7%
Sm
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-1.4090
eV/atom
Corrected total energy
-40.9598
eV
Raw total energy
-40.9598
eV

Electronic Structure

Indirect band gap
2.8664
eV
Direct band gap
2.8721
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1356_spg15

Decomposition

K3SmI6 SmI3

Computed at

2022-04-18 16:03:25.023719

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: agm003742829).

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 agm003742829
data_agm003742829
_cell_length_a     7.71137
_cell_length_b     8.91941
_cell_length_c     10.36497
_cell_angle_alpha  112.29984
_cell_angle_beta   108.25329
_cell_angle_gamma  97.85102
_cell_volume       599.34629
_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 0.41277 0.66277 0.32553 1.00000
  K2 K 0.58723 0.33723 0.67447 1.00000
  Sm1 Sm 0.82843 0.07843 0.15687 1.00000
  Sm2 Sm 0.17157 0.92157 0.84313 1.00000
  I1 I 0.27557 0.96446 0.60008 1.00000
  I2 I 0.07378 0.83029 0.08972 1.00000
  I3 I 0.17549 0.36438 0.39992 1.00000
  I4 I 0.48406 0.74057 0.91028 1.00000
  I5 I 0.72443 0.03554 0.39992 1.00000
  I6 I 0.82451 0.63562 0.60008 1.00000
  I7 I 0.92622 0.16971 0.91028 1.00000
  I8 I 0.51594 0.25943 0.08972 1.00000
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