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ZrO2

Alexandria ALEX

Alex-ID: agm002170645 · Space group: C2 (#5)

Basic Information

Formula
ZrO2
Alex-ID
agm002170645
Elements
2
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
130.17
ų
Cell a
4.0211
Å
Cell b
5.6801
Å
Cell c
6.7229
Å
α angle
66.73
°
β angle
90.00
°
γ angle
110.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrO2
O
6.00 · 66.7%
Zr
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1328
eV/atom
Formation energy
-3.6844
eV/atom
Corrected total energy
-88.5532
eV
Raw total energy
-84.3395
eV

Electronic Structure

Indirect band gap
4.0964
eV
Direct band gap
4.3216
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_157_spg5

Decomposition

ZrO2

Computed at

2018-06-08 00:49:29

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: agm002170645).

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 agm002170645
data_agm002170645
_cell_length_a     4.02107
_cell_length_b     5.68008
_cell_length_c     6.72292
_cell_angle_alpha  66.73096
_cell_angle_beta   90.00000
_cell_angle_gamma  110.72989
_cell_volume       130.17030
_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
  O1 O 0.66610 0.98075 0.70748 1.00000
  O2 O 0.97063 0.57614 0.59078 1.00000
  O3 O 0.04599 0.70599 0.08907 1.00000
  O4 O 0.68535 0.01925 0.29252 1.00000
  O5 O 0.39450 0.42386 0.40922 1.00000
  O6 O 0.33999 0.29401 0.91093 1.00000
  Zr1 Zr 0.53355 0.00000 0.00000 1.00000
  Zr2 Zr 0.85739 0.35090 0.37837 1.00000
  Zr3 Zr 0.50649 0.64910 0.62163 1.00000
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