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AsNO4

Alexandria ALEX

Alex-ID: agm005270716 · Space group: I-42d (#122)

Basic Information

Formula
AsNO4
Alex-ID
agm005270716
Elements
3
Sites
12
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
229.03
ų
Cell a
7.2807
Å
Cell b
7.2807
Å
Cell c
7.2807
Å
α angle
96.40
°
β angle
96.40
°
γ angle
140.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsNO4
As
2.00 · 16.7%
N
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.9609
eV/atom
Formation energy
-0.2568
eV/atom
Corrected total energy
-67.9515
eV
Raw total energy
-62.3332
eV

Electronic Structure

Indirect band gap
1.7183
eV
Direct band gap
1.7889
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_718_spg122

Decomposition

As2O5 N2O NO2

Computed at

2023-05-05 07:26:49.918391

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: agm005270716).

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 agm005270716
data_agm005270716
_cell_length_a     7.28071
_cell_length_b     7.28071
_cell_length_c     7.28071
_cell_angle_alpha  96.40330
_cell_angle_beta   96.40330
_cell_angle_gamma  140.98196
_cell_volume       229.02525
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.75000 0.25000 0.50000 1.00000
  O1 O 0.65098 0.83680 0.97476 1.00000
  O2 O 0.86205 0.67622 0.02524 1.00000
  O3 O 0.32378 0.34902 0.18583 1.00000
  O4 O 0.38795 0.91320 0.31417 1.00000
  O5 O 0.16320 0.13795 0.81417 1.00000
  O6 O 0.59902 0.07378 0.68583 1.00000
  O7 O 0.08680 0.40098 0.47476 1.00000
  O8 O 0.92622 0.61205 0.52524 1.00000
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