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CsLi2SmI6

Alexandria ALEX

Alex-ID: agm004962452 · Space group: R-3 (#148)

Basic Information

Formula
CsLi2SmI6
Alex-ID
agm004962452
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
471.00
ų
Cell a
7.6138
Å
Cell b
7.6130
Å
Cell c
10.3671
Å
α angle
90.02
°
β angle
111.63
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLi2SmI6
Cs
1.00 · 10.0%
Li
2.00 · 20.0%
Sm
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-1.3600
eV/atom
Corrected total energy
-32.3085
eV
Raw total energy
-32.3085
eV

Electronic Structure

Indirect band gap
3.2060
eV
Direct band gap
3.3392
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1499_spg148

Decomposition

Cs3Sm2I9 SmI3 LiI

Computed at

2022-07-25 09:18:44.235759

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: agm004962452).

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 agm004962452
data_agm004962452
_cell_length_a     7.61377
_cell_length_b     7.61305
_cell_length_c     10.36714
_cell_angle_alpha  90.01716
_cell_angle_beta   111.63184
_cell_angle_gamma  119.97735
_cell_volume       470.99882
_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 0.99662 0.49762 0.48011 1.00000
  Li1 Li 0.33193 0.66522 0.98364 1.00000
  Li2 Li 0.66129 0.33037 0.97679 1.00000
  Sm1 Sm 0.99649 0.99770 0.98030 1.00000
  I1 I 0.53714 0.93958 0.79670 1.00000
  I2 I 0.45586 0.05586 0.16377 1.00000
  I3 I 0.78003 0.72284 0.16403 1.00000
  I4 I 0.12283 0.39901 0.16409 1.00000
  I5 I 0.87021 0.59656 0.79639 1.00000
  I6 I 0.21319 0.27290 0.79671 1.00000
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