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BaTiO3

Alexandria ALEX

Alex-ID: agm003129342 · Space group: Pmmn (#59)

Basic Information

Formula
BaTiO3
Alex-ID
agm003129342
Elements
3
Sites
10
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
159.68
ų
Cell a
3.0953
Å
Cell b
7.0390
Å
Cell c
7.3288
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTiO3
Ba
2.00 · 20.0%
O
6.00 · 60.0%
Ti
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3366
eV/atom
Formation energy
-3.1570
eV/atom
Corrected total energy
-80.9548
eV
Raw total energy
-76.7411
eV

Electronic Structure

Indirect band gap
2.2835
eV
Direct band gap
2.2935
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2987_spg59

Decomposition

BaTiO3

Computed at

2016-06-22 00:48:45

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: agm003129342).

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 agm003129342
data_agm003129342
_cell_length_a     3.09534
_cell_length_b     7.03901
_cell_length_c     7.32883
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99942
_cell_angle_gamma  90.00000
_cell_volume       159.68132
_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 0.25001 0.25000 0.22169 1.00000
  Ba2 Ba 0.74999 0.75000 0.77831 1.00000
  O1 O 0.74999 0.92725 0.19367 1.00000
  O2 O 0.25001 0.07275 0.80633 1.00000
  O3 O 0.74999 0.57275 0.19367 1.00000
  O4 O 0.25001 0.42725 0.80633 1.00000
  O5 O 0.75000 0.25000 0.50482 1.00000
  O6 O 0.25000 0.75000 0.49518 1.00000
  Ti1 Ti 0.75001 0.25000 0.73999 1.00000
  Ti2 Ti 0.24999 0.75000 0.26001 1.00000
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