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BaSr3Zr4O12

Alexandria ALEX

Alex-ID: agm005286600 · Space group: Pm (#6)

Basic Information

Formula
BaSr3Zr4O12
Alex-ID
agm005286600
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
292.46
ų
Cell a
8.3515
Å
Cell b
5.9017
Å
Cell c
5.9337
Å
α angle
89.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr3Zr4O12
Ba
1.00 · 5.0%
Sr
3.00 · 15.0%
Zr
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-3.6493
eV/atom
Corrected total energy
-173.6685
eV
Raw total energy
-165.2410
eV

Electronic Structure

Indirect band gap
3.4794
eV
Direct band gap
3.5037
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

BaZrO3 SrZrO3

Computed at

2023-05-08 08:04:38.156370

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: agm005286600).

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 agm005286600
data_agm005286600
_cell_length_a     8.35149
_cell_length_b     5.90173
_cell_length_c     5.93372
_cell_angle_alpha  89.84038
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.46172
_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 0.50000 0.50470 0.01341 1.00000
  Sr1 Sr 0.50000 0.99278 0.52779 1.00000
  Sr2 Sr 0.00000 0.49342 0.96806 1.00000
  Sr3 Sr 0.00000 0.00279 0.47666 1.00000
  Zr1 Zr 0.24765 0.50019 0.49701 1.00000
  Zr2 Zr 0.75327 0.99908 0.00114 1.00000
  Zr3 Zr 0.75235 0.50019 0.49701 1.00000
  Zr4 Zr 0.24673 0.99908 0.00114 1.00000
  O1 O 0.50000 0.42850 0.50179 1.00000
  O2 O 0.50000 0.04914 0.97416 1.00000
  O3 O 0.00000 0.57089 0.50672 1.00000
  O4 O 0.00000 0.92371 0.02964 1.00000
  O5 O 0.27166 0.72561 0.77493 1.00000
  O6 O 0.71093 0.78590 0.28572 1.00000
  O7 O 0.78795 0.28227 0.21834 1.00000
  O8 O 0.20734 0.22399 0.72375 1.00000
  O9 O 0.21205 0.28227 0.21834 1.00000
  O10 O 0.79266 0.22399 0.72375 1.00000
  O11 O 0.72834 0.72561 0.77493 1.00000
  O12 O 0.28907 0.78590 0.28572 1.00000
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