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Zr2N2O

Alexandria ALEX

Alex-ID: agm003205992 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
Zr2N2O
Alex-ID
agm003205992
Elements
3
Sites
10
Space group
Cc (#9)
Crystal system
monoclinic
Volume
132.77
ų
Cell a
5.5314
Å
Cell b
5.5314
Å
Cell c
5.9308
Å
α angle
61.77
°
β angle
61.77
°
γ angle
61.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2N2O
Zr
4.00 · 40.0%
N
4.00 · 40.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-2.2699
eV/atom
Corrected total energy
-98.6182
eV
Raw total energy
-97.2136
eV

Electronic Structure

Indirect band gap
2.0851
eV
Direct band gap
2.1008
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_57_spg9

Decomposition

Zr2N2O

Computed at

2021-12-03 21:08:33.808236

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: agm003205992).

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 agm003205992
data_agm003205992
_cell_length_a     5.53142
_cell_length_b     5.53142
_cell_length_c     5.93080
_cell_angle_alpha  61.76920
_cell_angle_beta   61.76920
_cell_angle_gamma  61.11783
_cell_volume       132.77096
_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
  Zr1 Zr 0.86559 0.32854 0.42541 1.00000
  Zr2 Zr 0.32854 0.86559 0.92541 1.00000
  Zr3 Zr 0.62569 0.15023 0.07391 1.00000
  Zr4 Zr 0.15023 0.62569 0.57391 1.00000
  N1 N 0.05298 0.95968 0.73315 1.00000
  N2 N 0.95968 0.05298 0.23315 1.00000
  N3 N 0.25497 0.45522 0.25260 1.00000
  N4 N 0.45522 0.25497 0.75260 1.00000
  O1 O 0.55818 0.74891 0.26492 1.00000
  O2 O 0.74891 0.55818 0.76492 1.00000
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