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In(SnN2)3

Alexandria ALEX

Alex-ID: agm017012856 · Space group: P2_1/m (#11)

Basic Information

Formula
In(SnN2)3
Alex-ID
agm017012856
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
285.10
ų
Cell a
3.3346
Å
Cell b
9.7032
Å
Cell c
9.0374
Å
α angle
77.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(SnN2)3
In
2.00 · 10.0%
Sn
6.00 · 30.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3036
eV/atom
Formation energy
0.2447
eV/atom
Corrected total energy
-120.0913
eV
Raw total energy
-120.0913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1757
eV
DOS at Fermi level
4.3756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_257_spg11

Decomposition

SnN N2 InN

Computed at

2024-08-14 21:05:02.268395

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: agm017012856).

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 agm017012856
data_agm017012856
_cell_length_a     3.33460
_cell_length_b     9.70320
_cell_length_c     9.03744
_cell_angle_alpha  77.15176
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.09659
_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
  In1 In 0.75000 0.85568 0.01057 1.00000
  In2 In 0.25000 0.14432 0.98943 1.00000
  Sn1 Sn 0.75000 0.66072 0.44029 1.00000
  Sn2 Sn 0.25000 0.33928 0.55971 1.00000
  Sn3 Sn 0.75000 0.98698 0.66573 1.00000
  Sn4 Sn 0.25000 0.01302 0.33427 1.00000
  Sn5 Sn 0.75000 0.37593 0.19689 1.00000
  Sn6 Sn 0.25000 0.62407 0.80311 1.00000
  N1 N 0.75000 0.88961 0.46196 1.00000
  N2 N 0.25000 0.11039 0.53804 1.00000
  N3 N 0.75000 0.43209 0.89009 1.00000
  N4 N 0.25000 0.56791 0.10991 1.00000
  N5 N 0.75000 0.41912 0.41455 1.00000
  N6 N 0.25000 0.58088 0.58545 1.00000
  N7 N 0.75000 0.32070 0.85094 1.00000
  N8 N 0.25000 0.67930 0.14906 1.00000
  N9 N 0.75000 0.01091 0.14782 1.00000
  N10 N 0.25000 0.98909 0.85218 1.00000
  N11 N 0.75000 0.75405 0.81596 1.00000
  N12 N 0.25000 0.24595 0.18404 1.00000
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