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Zr3O2

Alexandria ALEX

Alex-ID: agm002170653 · Space group: R-3c (#167)

Basic Information

Formula
Zr3O2
Alex-ID
agm002170653
Elements
2
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
146.91
ų
Cell a
5.6258
Å
Cell b
5.6262
Å
Cell c
6.2692
Å
α angle
116.70
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3O2
O
4.00 · 40.0%
Zr
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-2.3356
eV/atom
Corrected total energy
-94.4781
eV
Raw total energy
-91.6689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
0.8077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_28_spg15

Decomposition

Zr5O2 ZrO2

Computed at

2018-06-07 21:04:50

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: agm002170653).

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 agm002170653
data_agm002170653
_cell_length_a     5.62580
_cell_length_b     5.62616
_cell_length_c     6.26920
_cell_angle_alpha  116.70047
_cell_angle_beta   89.99999
_cell_angle_gamma  119.99813
_cell_volume       146.91047
_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 0.33744 0.67459 0.01162 1.00000
  O2 O 0.16285 0.32541 0.48837 1.00000
  O3 O 0.83715 0.67459 0.51162 1.00000
  O4 O 0.66257 0.32541 0.98837 1.00000
  Zr1 Zr 0.41878 0.49999 0.24999 1.00000
  Zr2 Zr 0.08113 0.83090 0.25006 1.00000
  Zr3 Zr 0.75022 0.16910 0.24993 1.00000
  Zr4 Zr 0.24979 0.83090 0.75006 1.00000
  Zr5 Zr 0.91888 0.16910 0.74993 1.00000
  Zr6 Zr 0.58123 0.50001 0.75000 1.00000
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