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Zr2SiN4

Alexandria ALEX

Alex-ID: agm070976744 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Zr2SiN4
Alex-ID
agm070976744
Elements
3
Sites
21
Space group
Im-3m (#229)
Crystal system
cubic
Volume
351.00
ų
Cell a
7.6968
Å
Cell b
7.6968
Å
Cell c
7.6968
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2SiN4
Zr
6.00 · 28.6%
Si
3.00 · 14.3%
N
12.00 · 57.1%

Energy & Stability

Energy above hull
3.3687
eV/atom
Formation energy
1.8021
eV/atom
Corrected total energy
-125.1426
eV
Raw total energy
-125.1426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_5642_spg229

Decomposition

Zr3N4 Si3N4

Computed at

2024-08-14 14:48:08.037787

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: agm070976744).

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 agm070976744
data_agm070976744
_cell_length_a     7.69677
_cell_length_b     7.69677
_cell_length_c     7.69677
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       350.99730
_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
  Zr1 Zr 0.23462 0.23462 0.00000 1.00000
  Zr2 Zr 0.76538 0.76538 0.00000 1.00000
  Zr3 Zr 0.00000 0.23462 0.23462 1.00000
  Zr4 Zr 0.00000 0.76538 0.76538 1.00000
  Zr5 Zr 0.23462 0.00000 0.23462 1.00000
  Zr6 Zr 0.76538 0.00000 0.76538 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.50000 1.00000
  Si3 Si 0.50000 0.00000 0.50000 1.00000
  N1 N 0.64051 0.64051 0.28101 1.00000
  N2 N 0.64051 0.35949 0.00000 1.00000
  N3 N 0.35949 0.64051 0.00000 1.00000
  N4 N 0.35949 0.35949 0.71899 1.00000
  N5 N 0.28101 0.64051 0.64051 1.00000
  N6 N 0.00000 0.64051 0.35949 1.00000
  N7 N 0.00000 0.35949 0.64051 1.00000
  N8 N 0.71899 0.35949 0.35949 1.00000
  N9 N 0.64051 0.28101 0.64051 1.00000
  N10 N 0.35949 0.00000 0.64051 1.00000
  N11 N 0.64051 0.00000 0.35949 1.00000
  N12 N 0.35949 0.71899 0.35949 1.00000
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