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Sn12As4I

Alexandria ALEX

Alex-ID: agm099412644 · Space group: P1 (#1)

Basic Information

Formula
Sn12As4I
Alex-ID
agm099412644
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
524.35
ų
Cell a
6.2360
Å
Cell b
8.2576
Å
Cell c
10.3968
Å
α angle
86.52
°
β angle
83.46
°
γ angle
98.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn12As4I
Sn
12.00 · 70.6%
As
4.00 · 23.5%
I
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
0.0423
eV/atom
Corrected total energy
-67.4635
eV
Raw total energy
-67.4635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_1397_spg1

Decomposition

Sn Sn4As3 SnI2

Computed at

2025-04-21 18:13:57

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: agm099412644).

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 agm099412644
data_agm099412644
_cell_length_a     6.23596
_cell_length_b     8.25759
_cell_length_c     10.39680
_cell_angle_alpha  86.52172
_cell_angle_beta   83.46362
_cell_angle_gamma  98.54051
_cell_volume       524.35283
_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
  Sn1 Sn 0.53222 0.91906 0.94034 1.00000
  Sn2 Sn 0.34767 0.12565 0.41109 1.00000
  Sn3 Sn 0.51480 0.35334 0.77792 1.00000
  Sn4 Sn 0.51316 0.46455 0.27708 1.00000
  Sn5 Sn 0.44987 0.55125 0.00215 1.00000
  Sn6 Sn 0.50043 0.87155 0.24226 1.00000
  Sn7 Sn 0.21683 0.12750 0.08242 1.00000
  Sn8 Sn 0.54437 0.02645 0.64281 1.00000
  Sn9 Sn 0.11819 0.77088 0.77673 1.00000
  Sn10 Sn 0.97480 0.77599 0.19425 1.00000
  Sn11 Sn 0.02154 0.33220 0.73295 1.00000
  Sn12 Sn 0.97208 0.36097 0.27731 1.00000
  As1 As 0.96410 0.03786 0.88447 1.00000
  As2 As 0.94538 0.17071 0.51344 1.00000
  As3 As 0.00933 0.56154 0.00313 1.00000
  As4 As 0.19016 0.63535 0.38925 1.00000
  I1 I 0.68507 0.66515 0.60241 1.00000
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