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ZrO2

Alexandria ALEX

Alex-ID: agm005223610 · Space group: Pnma (#62)

Basic Information

Formula
ZrO2
Alex-ID
agm005223610
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
125.69
ų
Cell a
3.3875
Å
Cell b
5.6322
Å
Cell c
6.5879
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrO2
Zr
4.00 · 33.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1038
eV/atom
Formation energy
-3.7134
eV/atom
Corrected total energy
-118.4188
eV
Raw total energy
-112.8005
eV

Electronic Structure

Indirect band gap
2.8598
eV
Direct band gap
2.8598
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_50_spg62

Decomposition

ZrO2

Computed at

2023-05-05 07:25:08.529436

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: agm005223610).

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 agm005223610
data_agm005223610
_cell_length_a     3.38747
_cell_length_b     5.63219
_cell_length_c     6.58793
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       125.69024
_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 0.25000 0.25156 0.39158 1.00000
  Zr2 Zr 0.75000 0.74844 0.60842 1.00000
  Zr3 Zr 0.25000 0.75156 0.10842 1.00000
  Zr4 Zr 0.75000 0.24844 0.89158 1.00000
  O1 O 0.75000 0.47805 0.15925 1.00000
  O2 O 0.25000 0.52195 0.84075 1.00000
  O3 O 0.75000 0.97805 0.34075 1.00000
  O4 O 0.25000 0.02195 0.65925 1.00000
  O5 O 0.75000 0.36075 0.57652 1.00000
  O6 O 0.25000 0.63925 0.42348 1.00000
  O7 O 0.75000 0.86075 0.92348 1.00000
  O8 O 0.25000 0.13925 0.07652 1.00000
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