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Zr2N2O

Alexandria ALEX

Alex-ID: agm005252235 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Zr2N2O
Alex-ID
agm005252235
Elements
3
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
231.24
ų
Cell a
3.1539
Å
Cell b
8.5275
Å
Cell c
8.5981
Å
α angle
89.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2N2O
Zr
8.00 · 40.0%
N
8.00 · 40.0%
O
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1115
eV/atom
Formation energy
-2.2370
eV/atom
Corrected total energy
-196.5775
eV
Raw total energy
-193.7684
eV

Electronic Structure

Indirect band gap
0.2138
eV
Direct band gap
0.3245
eV
DOS at Fermi level
0.3504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_39_spg62

Decomposition

Zr2N2O

Computed at

2023-05-08 06:02:11.868342

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: agm005252235).

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 agm005252235
data_agm005252235
_cell_length_a     3.15395
_cell_length_b     8.52753
_cell_length_c     8.59807
_cell_angle_alpha  89.52964
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.24056
_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 0.00000 0.17302 0.99941 1.00000
  Zr2 Zr 0.00000 0.49842 0.19092 1.00000
  Zr3 Zr 0.50000 0.00585 0.31739 1.00000
  Zr4 Zr 0.50000 0.68197 0.49586 1.00000
  Zr5 Zr 0.00000 0.32308 0.51468 1.00000
  Zr6 Zr 0.00000 0.00234 0.68062 1.00000
  Zr7 Zr 0.50000 0.49658 0.81316 1.00000
  Zr8 Zr 0.50000 0.81599 0.99583 1.00000
  N1 N 0.00000 0.94196 0.12486 1.00000
  N2 N 0.50000 0.44579 0.37858 1.00000
  N3 N 0.00000 0.87026 0.44868 1.00000
  N4 N 0.50000 0.13151 0.54249 1.00000
  N5 N 0.00000 0.56188 0.62545 1.00000
  N6 N 0.00000 0.30806 0.77122 1.00000
  N7 N 0.50000 0.05528 0.87701 1.00000
  N8 N 0.00000 0.62764 0.95918 1.00000
  O1 O 0.50000 0.36587 0.04952 1.00000
  O2 O 0.50000 0.68192 0.22488 1.00000
  O3 O 0.00000 0.20116 0.26236 1.00000
  O4 O 0.50000 0.81139 0.72790 1.00000
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