Navigation

HEAS Data Platform · Materials Science Database

Zn(NO4)2

Alexandria ALEX

Alex-ID: agm005291082 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Zn(NO4)2
Alex-ID
agm005291082
Elements
3
Sites
22
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
316.84
ų
Cell a
6.3365
Å
Cell b
6.0614
Å
Cell c
8.2612
Å
α angle
86.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(NO4)2
Zn
2.00 · 9.1%
N
4.00 · 18.2%
O
16.00 · 72.7%

Energy & Stability

Energy above hull
0.3473
eV/atom
Formation energy
-0.5810
eV/atom
Corrected total energy
-126.4799
eV
Raw total energy
-115.2433
eV

Electronic Structure

Indirect band gap
0.7071
eV
Direct band gap
0.7290
eV
DOS at Fermi level
-0.1714
Total magnetisation
8.0483
μB

Additional Information

Prototype ID

AB2C8_182_spg14

Decomposition

NO4 Zn(NO3)2 ZnO6

Computed at

2023-05-09 04:11:50.724086

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: agm005291082).

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 agm005291082
data_agm005291082
_cell_length_a     6.33652
_cell_length_b     6.06139
_cell_length_c     8.26122
_cell_angle_alpha  86.91126
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.83706
_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 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  N1 N 0.14918 0.78323 0.81851 1.00000
  N2 N 0.64918 0.21677 0.68149 1.00000
  N3 N 0.85082 0.21677 0.18149 1.00000
  N4 N 0.35082 0.78323 0.31851 1.00000
  O1 O 0.15640 0.97552 0.74383 1.00000
  O2 O 0.65640 0.02448 0.75617 1.00000
  O3 O 0.84360 0.02448 0.25617 1.00000
  O4 O 0.34360 0.97552 0.24383 1.00000
  O5 O 0.02024 0.64056 0.77392 1.00000
  O6 O 0.52024 0.35944 0.72608 1.00000
  O7 O 0.97976 0.35944 0.22608 1.00000
  O8 O 0.47976 0.64056 0.27392 1.00000
  O9 O 0.27029 0.73778 0.93606 1.00000
  O10 O 0.77029 0.26222 0.56394 1.00000
  O11 O 0.72971 0.26222 0.06394 1.00000
  O12 O 0.22971 0.73778 0.43606 1.00000
  O13 O 0.70082 0.77564 0.08536 1.00000
  O14 O 0.20082 0.22436 0.41464 1.00000
  O15 O 0.29918 0.22436 0.91464 1.00000
  O16 O 0.79918 0.77564 0.58536 1.00000
Get direct link