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SnH4I3N

Alexandria ALEX

Alex-ID: agm002153448 · Space group: R3 (#146)

Basic Information

Formula
SnH4I3N
Alex-ID
agm002153448
Elements
4
Sites
9
Space group
R3 (#146)
Crystal system
trigonal
Volume
250.93
ų
Cell a
6.3606
Å
Cell b
6.3632
Å
Cell c
6.3571
Å
α angle
97.67
°
β angle
82.38
°
γ angle
97.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnH4I3N
I
3.00 · 33.3%
H
4.00 · 44.4%
Sn
1.00 · 11.1%
N
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.5626
eV/atom
Corrected total energy
-34.6276
eV
Raw total energy
-34.6276
eV

Electronic Structure

Indirect band gap
1.8153
eV
Direct band gap
1.8511
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_2_spg146

Decomposition

H4IN SnI2

Computed at

2018-06-06 07:13:21

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: agm002153448).

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 agm002153448
data_agm002153448
_cell_length_a     6.36063
_cell_length_b     6.36323
_cell_length_c     6.35712
_cell_angle_alpha  97.66501
_cell_angle_beta   82.37951
_cell_angle_gamma  97.76762
_cell_volume       250.93415
_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
  I1 I 0.52569 0.62776 0.95427 1.00000
  I2 I 0.37207 0.04498 0.52423 1.00000
  I3 I 0.95511 0.47492 0.37177 1.00000
  H1 H 0.89164 0.87384 0.00166 1.00000
  H2 H 0.00182 0.11061 0.12472 1.00000
  H3 H 0.12681 0.99849 0.89022 1.00000
  H4 H 0.11783 0.88564 0.11797 1.00000
  Sn1 Sn 0.48782 0.51238 0.48684 1.00000
  N1 N 0.03423 0.96739 0.03333 1.00000
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