Navigation

HEAS Data Platform · Materials Science Database

Ba4ZrTi3O12

Alexandria ALEX

Alex-ID: agm044132997 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba4ZrTi3O12
Alex-ID
agm044132997
Elements
4
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
274.96
ų
Cell a
4.1077
Å
Cell b
4.1077
Å
Cell c
16.2961
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4ZrTi3O12
Ba
4.00 · 20.0%
Zr
1.00 · 5.0%
Ti
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-3.5049
eV/atom
Corrected total energy
-169.5199
eV
Raw total energy
-161.0924
eV

Electronic Structure

Indirect band gap
1.6482
eV
Direct band gap
1.8269
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_36_spg123

Decomposition

BaTiO3 BaZrO3

Computed at

2024-12-07 09:33:45.848897

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: agm044132997).

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 agm044132997
data_agm044132997
_cell_length_a     4.10767
_cell_length_b     4.10767
_cell_length_c     16.29606
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.96205
_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 0.00000 0.00000 0.86628 1.00000
  Ba2 Ba 0.00000 0.00000 0.13372 1.00000
  Ba3 Ba 0.00000 0.00000 0.37795 1.00000
  Ba4 Ba 0.00000 0.00000 0.62205 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.25482 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Ti3 Ti 0.50000 0.50000 0.74518 1.00000
  O1 O 0.00000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.50000 0.25482 1.00000
  O3 O 0.00000 0.50000 0.50000 1.00000
  O4 O 0.00000 0.50000 0.74518 1.00000
  O5 O 0.50000 0.50000 0.86579 1.00000
  O6 O 0.50000 0.50000 0.13421 1.00000
  O7 O 0.50000 0.50000 0.37780 1.00000
  O8 O 0.50000 0.50000 0.62220 1.00000
  O9 O 0.50000 0.00000 0.00000 1.00000
  O10 O 0.50000 0.00000 0.25482 1.00000
  O11 O 0.50000 0.00000 0.50000 1.00000
  O12 O 0.50000 0.00000 0.74518 1.00000
Get direct link