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K3SmI5

Alexandria ALEX

Alex-ID: agm072670495 · Space group: Cm (#8)

Basic Information

Formula
K3SmI5
Alex-ID
agm072670495
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
434.88
ų
Cell a
6.1222
Å
Cell b
9.0172
Å
Cell c
9.0179
Å
α angle
95.47
°
β angle
108.79
°
γ angle
108.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3SmI5
K
3.00 · 33.3%
Sm
1.00 · 11.1%
I
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1076
eV/atom
Formation energy
-1.3134
eV/atom
Corrected total energy
-27.6010
eV
Raw total energy
-27.6010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0374
eV
DOS at Fermi level
1.1982
Total magnetisation
1.0246
μB

Additional Information

Prototype ID

AB3C5_352_spg5

Decomposition

SmI2 KI

Computed at

2024-09-25 21:05:25.596373

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: agm072670495).

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 agm072670495
data_agm072670495
_cell_length_a     6.12222
_cell_length_b     9.01720
_cell_length_c     9.01788
_cell_angle_alpha  95.47319
_cell_angle_beta   108.78623
_cell_angle_gamma  108.83962
_cell_volume       434.88060
_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 0.17712 0.66726 0.77478 1.00000
  K2 K 0.80163 0.09260 0.65194 1.00000
  K3 K 0.80197 0.54414 0.20162 1.00000
  Sm1 Sm 0.14940 0.14954 0.25688 1.00000
  I1 I 0.64066 0.14035 0.24821 1.00000
  I2 I 0.14334 0.90897 0.49780 1.00000
  I3 I 0.14235 0.38956 0.01546 1.00000
  I4 I 0.84938 0.84769 0.95587 1.00000
  I5 I 0.46086 0.44651 0.55123 1.00000
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