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CsSmZnI6

Alexandria ALEX

Alex-ID: agm005099619 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsSmZnI6
Alex-ID
agm005099619
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
457.22
ų
Cell a
7.7722
Å
Cell b
7.7721
Å
Cell c
8.7422
Å
α angle
90.01
°
β angle
89.98
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSmZnI6
Cs
1.00 · 11.1%
Sm
1.00 · 11.1%
Zn
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
-1.1112
eV/atom
Corrected total energy
-26.1595
eV
Raw total energy
-26.1595
eV

Electronic Structure

Indirect band gap
2.2193
eV
Direct band gap
2.2265
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Cs2ZnI4 SmI3 ZnI2

Computed at

2022-12-18 22:57:24.598624

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: agm005099619).

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 agm005099619
data_agm005099619
_cell_length_a     7.77218
_cell_length_b     7.77208
_cell_length_c     8.74220
_cell_angle_alpha  90.01328
_cell_angle_beta   89.98462
_cell_angle_gamma  59.97557
_cell_volume       457.21943
_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 0.99995 0.99997 0.99999 1.00000
  Sm1 Sm 0.66657 0.66660 0.49999 1.00000
  Zn1 Zn 0.33333 0.33339 0.49999 1.00000
  I1 I 0.01953 0.36095 0.30320 1.00000
  I2 I 0.36092 0.01956 0.69677 1.00000
  I3 I 0.61952 0.36100 0.69670 1.00000
  I4 I 0.01937 0.61963 0.69657 1.00000
  I5 I 0.36097 0.61955 0.30329 1.00000
  I6 I 0.61959 0.01941 0.30341 1.00000
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