Navigation

HEAS Data Platform · Materials Science Database

ZnSn7N12

Alexandria ALEX

Alex-ID: agm013218656 · Space group: R-3 (#148)

Basic Information

Formula
ZnSn7N12
Alex-ID
agm013218656
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
265.06
ų
Cell a
6.4248
Å
Cell b
6.4248
Å
Cell c
6.4248
Å
α angle
91.07
°
β angle
91.07
°
γ angle
91.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnSn7N12
Zn
1.00 · 5.0%
Sn
7.00 · 35.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.5459
eV/atom
Formation energy
0.4736
eV/atom
Corrected total energy
-115.2561
eV
Raw total energy
-115.2561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4866
Total magnetisation
1.8780
μB

Additional Information

Prototype ID

AB7C12_57_spg148

Decomposition

SnN ZnSnN2 N2

Computed at

2024-08-14 11:22:59.952573

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: agm013218656).

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 agm013218656
data_agm013218656
_cell_length_a     6.42478
_cell_length_b     6.42478
_cell_length_c     6.42478
_cell_angle_alpha  91.07292
_cell_angle_beta   91.07292
_cell_angle_gamma  91.07292
_cell_volume       265.05910
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.24796 0.42838 0.94750 1.00000
  Sn2 Sn 0.05250 0.75204 0.57162 1.00000
  Sn3 Sn 0.57162 0.05250 0.75204 1.00000
  Sn4 Sn 0.50000 0.50000 0.50000 1.00000
  Sn5 Sn 0.42838 0.94750 0.24796 1.00000
  Sn6 Sn 0.94750 0.24796 0.42838 1.00000
  Sn7 Sn 0.75204 0.57162 0.05250 1.00000
  N1 N 0.03465 0.69155 0.90431 1.00000
  N2 N 0.09569 0.96535 0.30845 1.00000
  N3 N 0.40217 0.81683 0.57135 1.00000
  N4 N 0.42865 0.59783 0.18317 1.00000
  N5 N 0.30845 0.09569 0.96535 1.00000
  N6 N 0.18317 0.42865 0.59783 1.00000
  N7 N 0.81683 0.57135 0.40217 1.00000
  N8 N 0.69155 0.90431 0.03465 1.00000
  N9 N 0.57135 0.40217 0.81683 1.00000
  N10 N 0.59783 0.18317 0.42865 1.00000
  N11 N 0.90431 0.03465 0.69155 1.00000
  N12 N 0.96535 0.30845 0.09569 1.00000
Get direct link