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ZnSeN

Alexandria ALEX

Alex-ID: agm005608927 · Space group: P-1 (#2)

Basic Information

Formula
ZnSeN
Alex-ID
agm005608927
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
107.70
ų
Cell a
4.9836
Å
Cell b
9.2829
Å
Cell c
7.6140
Å
α angle
32.57
°
β angle
103.76
°
γ angle
128.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnSeN
Zn
2.00 · 33.3%
Se
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5950
eV/atom
Formation energy
0.1235
eV/atom
Corrected total energy
-24.7019
eV
Raw total energy
-24.7019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0435
eV
DOS at Fermi level
2.6233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10267_spg12

Decomposition

ZnSe N2

Computed at

2023-06-19 13:37:04.648743

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: agm005608927).

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 agm005608927
data_agm005608927
_cell_length_a     4.98365
_cell_length_b     9.28295
_cell_length_c     7.61399
_cell_angle_alpha  32.56884
_cell_angle_beta   103.75971
_cell_angle_gamma  128.65316
_cell_volume       107.69589
_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 0.40293 0.78352 0.26103 1.00000
  Zn2 Zn 0.52012 0.24071 0.51708 1.00000
  Se1 Se 0.77132 0.66288 0.55529 1.00000
  Se2 Se 0.15173 0.36136 0.22282 1.00000
  N1 N 0.15290 0.60666 0.14658 1.00000
  N2 N 0.77014 0.41757 0.63153 1.00000
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