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Cs2KSmI6

Alexandria ALEX

Alex-ID: agm004933337 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cs2KSmI6
Alex-ID
agm004933337
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,047.41
ų
Cell a
8.8359
Å
Cell b
9.3160
Å
Cell c
12.7246
Å
α angle
90.00
°
β angle
89.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KSmI6
Cs
4.00 · 20.0%
K
2.00 · 10.0%
Sm
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5081
eV/atom
Corrected total energy
-63.8399
eV
Raw total energy
-63.8399
eV

Electronic Structure

Indirect band gap
3.4913
eV
Direct band gap
3.5244
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

Cs2KSmI6

Computed at

2022-07-24 01:45:10.574458

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: agm004933337).

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 agm004933337
data_agm004933337
_cell_length_a     8.83592
_cell_length_b     9.31599
_cell_length_c     12.72461
_cell_angle_alpha  90.00000
_cell_angle_beta   89.65041
_cell_angle_gamma  90.00000
_cell_volume       1047.41128
_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
  Cs1 Cs 0.02554 0.92720 0.25033 1.00000
  Cs2 Cs 0.52554 0.57280 0.75033 1.00000
  Cs3 Cs 0.97446 0.07280 0.74967 1.00000
  Cs4 Cs 0.47446 0.42720 0.24967 1.00000
  K1 K 0.50000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  I1 I 0.28495 0.68442 0.04501 1.00000
  I2 I 0.78495 0.81558 0.54501 1.00000
  I3 I 0.71505 0.31558 0.95499 1.00000
  I4 I 0.21505 0.18442 0.45499 1.00000
  I5 I 0.31991 0.72128 0.45128 1.00000
  I6 I 0.81991 0.77872 0.95128 1.00000
  I7 I 0.68009 0.27872 0.54872 1.00000
  I8 I 0.18009 0.22128 0.04872 1.00000
  I9 I 0.90621 0.52256 0.23418 1.00000
  I10 I 0.40621 0.97744 0.73418 1.00000
  I11 I 0.09379 0.47744 0.76582 1.00000
  I12 I 0.59379 0.02256 0.26582 1.00000
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