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AlNO2

Alexandria ALEX

Alex-ID: agm005656066 · Space group: Cmcm (#63)

Basic Information

Formula
AlNO2
Alex-ID
agm005656066
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
84.77
ų
Cell a
2.5612
Å
Cell b
2.6361
Å
Cell c
12.9076
Å
α angle
102.10
°
β angle
95.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlNO2
Al
2.00 · 25.0%
N
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
1.0824
eV/atom
Formation energy
-1.2247
eV/atom
Corrected total energy
-53.0261
eV
Raw total energy
-50.2170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0333
eV
DOS at Fermi level
2.6078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9361_spg63

Decomposition

N2O Al2O3

Computed at

2023-07-13 05:15:17.501390

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: agm005656066).

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 agm005656066
data_agm005656066
_cell_length_a     2.56118
_cell_length_b     2.63613
_cell_length_c     12.90763
_cell_angle_alpha  102.09587
_cell_angle_beta   95.69378
_cell_angle_gamma  90.00001
_cell_volume       84.77280
_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
  Al1 Al 0.32479 0.40195 0.64958 1.00000
  Al2 Al 0.67521 0.59805 0.35042 1.00000
  N1 N 0.06454 0.37079 0.12908 1.00000
  N2 N 0.93546 0.62922 0.87092 1.00000
  O1 O 0.19999 0.14894 0.39998 1.00000
  O2 O 0.80001 0.85106 0.60002 1.00000
  O3 O 0.88366 0.52275 0.76731 1.00000
  O4 O 0.11634 0.47724 0.23269 1.00000
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