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ZnSnN

Alexandria ALEX

Alex-ID: agm005690400 · Space group: P1 (#1)

Basic Information

Formula
ZnSnN
Alex-ID
agm005690400
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
121.90
ų
Cell a
5.6264
Å
Cell b
5.2613
Å
Cell c
8.1917
Å
α angle
122.44
°
β angle
119.99
°
γ angle
36.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnSnN
Zn
2.00 · 33.3%
Sn
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2535
eV/atom
Formation energy
0.1554
eV/atom
Corrected total energy
-25.5345
eV
Raw total energy
-25.5345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4230
eV
DOS at Fermi level
1.5306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7770_spg12

Decomposition

ZnSnN2 Zn Sn

Computed at

2023-06-18 03:40:42.883122

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: agm005690400).

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 agm005690400
data_agm005690400
_cell_length_a     5.62639
_cell_length_b     5.26132
_cell_length_c     8.19172
_cell_angle_alpha  122.44229
_cell_angle_beta   119.98866
_cell_angle_gamma  36.98698
_cell_volume       121.90211
_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 0.45411 0.38701 0.88374 1.00000
  Zn2 Zn 0.13473 0.15035 0.77996 1.00000
  Sn1 Sn 0.53810 0.49889 0.45964 1.00000
  Sn2 Sn 0.12649 0.23345 0.21844 1.00000
  N1 N 0.02536 0.03673 0.90816 1.00000
  N2 N 0.55503 0.58494 0.24436 1.00000
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