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ZnHNO4

Alexandria ALEX

Alex-ID: agm005269485 · Space group: Pna2_1 (#33)

Alexandria Database API

Basic Information

Formula
ZnHNO4
Alex-ID
agm005269485
Elements
4
Sites
28
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
372.27
ų
Cell a
4.9963
Å
Cell b
7.9032
Å
Cell c
9.4278
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnHNO4
Zn
4.00 · 14.3%
H
4.00 · 14.3%
N
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.1229
eV/atom
Formation energy
-1.1352
eV/atom
Corrected total energy
-160.9989
eV
Raw total energy
-149.7623
eV

Electronic Structure

Indirect band gap
1.8984
eV
Direct band gap
1.9169
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0753
μB

Additional Information

Prototype ID

ABCD4_1007_spg33

Decomposition

ZnH2N2O7 ZnO

Computed at

2023-05-11 09:13:18.174796

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: agm005269485).

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 agm005269485
data_agm005269485
_cell_length_a     4.99630
_cell_length_b     7.90316
_cell_length_c     9.42784
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       372.27268
_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 0.10738 0.73682 0.38198 1.00000
  Zn2 Zn 0.60738 0.26318 0.61802 1.00000
  Zn3 Zn 0.60738 0.23682 0.11802 1.00000
  Zn4 Zn 0.10738 0.76318 0.88198 1.00000
  H1 H 0.06685 0.98827 0.49582 1.00000
  H2 H 0.56685 0.01173 0.50418 1.00000
  H3 H 0.56685 0.48827 0.00418 1.00000
  H4 H 0.06685 0.51173 0.99582 1.00000
  N1 N 0.37987 0.60455 0.62749 1.00000
  N2 N 0.87987 0.39545 0.37251 1.00000
  N3 N 0.87987 0.10455 0.87251 1.00000
  N4 N 0.37987 0.89545 0.12749 1.00000
  O1 O 0.39219 0.59106 0.49258 1.00000
  O2 O 0.89219 0.40894 0.50742 1.00000
  O3 O 0.89219 0.09106 0.00742 1.00000
  O4 O 0.39219 0.90894 0.99258 1.00000
  O5 O 0.29059 0.73887 0.68160 1.00000
  O6 O 0.79059 0.26113 0.31840 1.00000
  O7 O 0.79059 0.23887 0.81840 1.00000
  O8 O 0.29059 0.76113 0.18160 1.00000
  O9 O 0.45734 0.48380 0.70580 1.00000
  O10 O 0.95734 0.51620 0.29420 1.00000
  O11 O 0.95734 0.98380 0.79420 1.00000
  O12 O 0.45734 0.01620 0.20580 1.00000
  O13 O 0.92337 0.91778 0.45413 1.00000
  O14 O 0.42337 0.08222 0.54587 1.00000
  O15 O 0.42337 0.41778 0.04587 1.00000
  O16 O 0.92337 0.58222 0.95413 1.00000
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