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Zr3O

Alexandria ALEX

Alex-ID: agm010198976 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Zr3O
Alex-ID
agm010198976
Elements
2
Sites
8
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
148.17
ų
Cell a
5.6792
Å
Cell b
5.6792
Å
Cell c
5.3048
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3O
Zr
6.00 · 75.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0824
eV/atom
Formation energy
-1.4644
eV/atom
Corrected total energy
-72.9201
eV
Raw total energy
-71.5155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_463_spg193

Decomposition

Zr3O

Computed at

2024-04-23 16:25:40.627493

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: agm010198976).

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 agm010198976
data_agm010198976
_cell_length_a     5.67920
_cell_length_b     5.67920
_cell_length_c     5.30477
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       148.17388
_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 0.67177 0.00000 0.75000 1.00000
  Zr2 Zr 0.67177 0.67177 0.25000 1.00000
  Zr3 Zr 0.32823 0.00000 0.25000 1.00000
  Zr4 Zr 0.32823 0.32823 0.75000 1.00000
  Zr5 Zr 0.00000 0.67177 0.75000 1.00000
  Zr6 Zr 0.00000 0.32823 0.25000 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
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