Zn5(SiN3)2

Alexandria ALEX

Alex-ID: agm005237728 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Zn5(SiN3)2

Alex-ID

agm005237728

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

331.53

Å³

Cell a

5.2436

Cell b

5.2436

Cell c

13.3665

α angle

87.75

β angle

87.75

γ angle

64.56

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn5(SiN3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.1666

eV/atom

Formation energy

-0.4409

eV/atom

Corrected total energy

-141.3672

Raw total energy

-141.3672

Electronic Structure

Indirect band gap

1.2651

Direct band gap

1.4042

DOS at Fermi level

-0.0010

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_42_spg15

Decomposition

ZnSiN2 Zn3N2

Computed at

2023-05-10 15:45:59.988299

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: agm005237728).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005237728
data_agm005237728
_cell_length_a     5.24358
_cell_length_b     5.24358
_cell_length_c     13.36649
_cell_angle_alpha  87.74942
_cell_angle_beta   87.74942
_cell_angle_gamma  64.56435
_cell_volume       331.53157
_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 0.45644 0.54356 0.75000 1.00000
  Zn2 Zn 0.54356 0.45644 0.25000 1.00000
  Zn3 Zn 0.15018 0.62093 0.03744 1.00000
  Zn4 Zn 0.37907 0.84982 0.46256 1.00000
  Zn5 Zn 0.84982 0.37907 0.96256 1.00000
  Zn6 Zn 0.62093 0.15018 0.53744 1.00000
  Zn7 Zn 0.78997 0.92645 0.72738 1.00000
  Zn8 Zn 0.07355 0.21003 0.77262 1.00000
  Zn9 Zn 0.21003 0.07355 0.27262 1.00000
  Zn10 Zn 0.92645 0.78997 0.22738 1.00000
  Si1 Si 0.96840 0.45610 0.59298 1.00000
  Si2 Si 0.54390 0.03160 0.90702 1.00000
  Si3 Si 0.03160 0.54390 0.40702 1.00000
  Si4 Si 0.45610 0.96840 0.09298 1.00000
  N1 N 0.09349 0.55082 0.69748 1.00000
  N2 N 0.44918 0.90651 0.80252 1.00000
  N3 N 0.90651 0.44918 0.30252 1.00000
  N4 N 0.55082 0.09349 0.19748 1.00000
  N5 N 0.77753 0.73175 0.50326 1.00000
  N6 N 0.26825 0.22247 0.99674 1.00000
  N7 N 0.22247 0.26825 0.49674 1.00000
  N8 N 0.73175 0.77753 0.00326 1.00000
  N9 N 0.76999 0.28423 0.64128 1.00000
  N10 N 0.71577 0.23001 0.85872 1.00000
  N11 N 0.23001 0.71577 0.35872 1.00000
  N12 N 0.28423 0.76999 0.14128 1.00000

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