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Ba2ZrO3

Alexandria ALEX

Alex-ID: agm003432012 · Space group: Immm (#71)

Basic Information

Formula
Ba2ZrO3
Alex-ID
agm003432012
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
119.11
ų
Cell a
4.0008
Å
Cell b
4.2919
Å
Cell c
7.5315
Å
α angle
106.55
°
β angle
105.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ZrO3
Ba
2.00 · 33.3%
Zr
1.00 · 16.7%
O
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
-2.9263
eV/atom
Corrected total energy
-44.8261
eV
Raw total energy
-42.7193
eV

Electronic Structure

Indirect band gap
0.0078
eV
Direct band gap
0.2626
eV
DOS at Fermi level
1.8009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_110_spg71

Decomposition

BaZrO3 Ba

Computed at

2022-02-13 20:19:30.183958

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: agm003432012).

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 agm003432012
data_agm003432012
_cell_length_a     4.00077
_cell_length_b     4.29189
_cell_length_c     7.53150
_cell_angle_alpha  106.55462
_cell_angle_beta   105.40275
_cell_angle_gamma  90.00000
_cell_volume       119.10806
_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
  Ba1 Ba 0.64837 0.64837 0.29674 1.00000
  Ba2 Ba 0.35163 0.35163 0.70326 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.50000 0.00000 1.00000
  O2 O 0.84807 0.84807 0.69614 1.00000
  O3 O 0.15193 0.15193 0.30386 1.00000
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