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BaZrO4

Alexandria ALEX

Alex-ID: agm002298342 · Space group: P2/c (#13)

Basic Information

Formula
BaZrO4
Alex-ID
agm002298342
Elements
3
Sites
12
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
192.07
ų
Cell a
5.6669
Å
Cell b
5.6907
Å
Cell c
5.9618
Å
α angle
90.00
°
β angle
90.00
°
γ angle
87.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZrO4
O
8.00 · 66.7%
Ba
2.00 · 16.7%
Zr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2021
eV/atom
Formation energy
-2.9273
eV/atom
Corrected total energy
-95.7356
eV
Raw total energy
-90.1173
eV

Electronic Structure

Indirect band gap
1.9452
eV
Direct band gap
1.9452
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_610_spg13

Decomposition

BaZrO3 BaO10 ZrO2

Computed at

2019-01-04 17:50:59

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: agm002298342).

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 agm002298342
data_agm002298342
_cell_length_a     5.66692
_cell_length_b     5.69067
_cell_length_c     5.96182
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  87.42027
_cell_volume       192.06541
_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 0.10342 0.51765 0.07335 1.00000
  O2 O 0.23156 0.49415 0.52422 1.00000
  O3 O 0.89658 0.98235 0.07335 1.00000
  O4 O 0.76844 0.50585 0.47578 1.00000
  O5 O 0.76844 0.00585 0.52422 1.00000
  O6 O 0.10342 0.01765 0.92665 1.00000
  O7 O 0.23156 0.99415 0.47578 1.00000
  O8 O 0.89658 0.48235 0.92665 1.00000
  Ba1 Ba 0.50000 0.25000 0.23134 1.00000
  Ba2 Ba 0.50000 0.75000 0.76866 1.00000
  Zr1 Zr 0.00000 0.25000 0.64589 1.00000
  Zr2 Zr 0.00000 0.75000 0.35411 1.00000
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