Navigation

HEAS Data Platform · Materials Science Database

Zr2N2O

Alexandria ALEX

Alex-ID: agm005289762 · Space group: P1 (#1)

Basic Information

Formula
Zr2N2O
Alex-ID
agm005289762
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
264.66
ų
Cell a
5.5181
Å
Cell b
5.5718
Å
Cell c
10.3250
Å
α angle
75.56
°
β angle
74.95
°
γ angle
60.76
°

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
0.0781
eV/atom
Formation energy
-2.2704
eV/atom
Corrected total energy
-197.2455
eV
Raw total energy
-194.4364
eV

Electronic Structure

Indirect band gap
2.0061
eV
Direct band gap
2.0315
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_54_spg5

Decomposition

Zr2N2O

Computed at

2023-05-08 06:08:45.324597

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: agm005289762).

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 agm005289762
data_agm005289762
_cell_length_a     5.51813
_cell_length_b     5.57183
_cell_length_c     10.32502
_cell_angle_alpha  75.55709
_cell_angle_beta   74.95163
_cell_angle_gamma  60.75920
_cell_volume       264.65701
_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 0.69674 0.68803 0.96116 1.00000
  Zr2 Zr 0.83107 0.81507 0.53742 1.00000
  Zr3 Zr 0.41468 0.44371 0.71252 1.00000
  Zr4 Zr 0.92020 0.95482 0.21220 1.00000
  Zr5 Zr 0.08912 0.06773 0.78817 1.00000
  Zr6 Zr 0.56297 0.58042 0.28643 1.00000
  Zr7 Zr 0.19963 0.16879 0.46398 1.00000
  Zr8 Zr 0.32250 0.30843 0.03744 1.00000
  N1 N 0.08771 0.67594 0.87360 1.00000
  N2 N 0.41606 0.83090 0.62107 1.00000
  N3 N 0.38639 0.07422 0.87464 1.00000
  N4 N 0.11282 0.42504 0.62845 1.00000
  N5 N 0.16681 0.86813 0.37647 1.00000
  N6 N 0.62148 0.91787 0.12478 1.00000
  N7 N 0.57522 0.17368 0.36806 1.00000
  N8 N 0.92193 0.32676 0.11967 1.00000
  O1 O 0.68133 0.37494 0.87527 1.00000
  O2 O 0.81069 0.12607 0.62685 1.00000
  O3 O 0.86661 0.56055 0.38242 1.00000
  O4 O 0.31604 0.61889 0.12940 1.00000
Get direct link