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NaSn2ICl4

Alexandria ALEX

Alex-ID: agm004771097 · Space group: C2/m (#12)

Basic Information

Formula
NaSn2ICl4
Alex-ID
agm004771097
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.53
ų
Cell a
4.0735
Å
Cell b
7.1077
Å
Cell c
9.2891
Å
α angle
72.00
°
β angle
77.33
°
γ angle
73.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSn2ICl4
Na
1.00 · 12.5%
Sn
2.00 · 25.0%
I
1.00 · 12.5%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-1.3748
eV/atom
Corrected total energy
-26.8886
eV
Raw total energy
-26.8886
eV

Electronic Structure

Indirect band gap
2.6848
eV
Direct band gap
2.7052
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_23_spg12

Decomposition

NaSnCl3 SnCl2 SnI2

Computed at

2023-01-26 13:46:24.509868

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: agm004771097).

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 agm004771097
data_agm004771097
_cell_length_a     4.07354
_cell_length_b     7.10766
_cell_length_c     9.28914
_cell_angle_alpha  72.00394
_cell_angle_beta   77.33422
_cell_angle_gamma  73.34790
_cell_volume       242.53117
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.81107 0.62522 0.75263 1.00000
  Sn2 Sn 0.18893 0.37478 0.24737 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.18564 0.91308 0.71565 1.00000
  Cl2 Cl 0.37338 0.30850 0.94474 1.00000
  Cl3 Cl 0.81436 0.08692 0.28435 1.00000
  Cl4 Cl 0.62662 0.69150 0.05526 1.00000
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