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Zr4NO

Alexandria ALEX

Alex-ID: agm005756407 · Space group: C2/c (#15)

Basic Information

Formula
Zr4NO
Alex-ID
agm005756407
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
196.12
ų
Cell a
5.6473
Å
Cell b
5.6335
Å
Cell c
7.2931
Å
α angle
105.15
°
β angle
105.22
°
γ angle
108.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4NO
Zr
8.00 · 66.7%
N
2.00 · 16.7%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0963
eV/atom
Formation energy
-1.5768
eV/atom
Corrected total energy
-113.1275
eV
Raw total energy
-111.7230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0353
eV
DOS at Fermi level
9.7899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1119_spg15

Decomposition

Zr5O2 Zr2N ZrO2

Computed at

2023-07-30 20:59:00.121139

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: agm005756407).

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 agm005756407
data_agm005756407
_cell_length_a     5.64734
_cell_length_b     5.63353
_cell_length_c     7.29315
_cell_angle_alpha  105.14832
_cell_angle_beta   105.22267
_cell_angle_gamma  108.82049
_cell_volume       196.11836
_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 0.43657 0.68846 0.37371 1.00000
  Zr2 Zr 0.69983 0.94214 0.88214 1.00000
  Zr3 Zr 0.06286 0.81475 0.62629 1.00000
  Zr4 Zr 0.81769 0.56000 0.11786 1.00000
  Zr5 Zr 0.56343 0.31154 0.62629 1.00000
  Zr6 Zr 0.93714 0.18525 0.37371 1.00000
  Zr7 Zr 0.30017 0.05786 0.11786 1.00000
  Zr8 Zr 0.18231 0.44000 0.88214 1.00000
  N1 N 0.93570 0.68570 0.87140 1.00000
  N2 N 0.06430 0.31430 0.12860 1.00000
  O1 O 0.43966 0.18966 0.87931 1.00000
  O2 O 0.56034 0.81034 0.12069 1.00000
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