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Ba2CaTi3O9

Alexandria ALEX

Alex-ID: agm044752767 · Space group: Cmm2 (#35)

Basic Information

Formula
Ba2CaTi3O9
Alex-ID
agm044752767
Elements
4
Sites
15
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
199.07
ų
Cell a
8.7806
Å
Cell b
8.7806
Å
Cell c
4.2862
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CaTi3O9
Ba
2.00 · 13.3%
Ca
1.00 · 6.7%
Ti
3.00 · 20.0%
O
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-3.4923
eV/atom
Corrected total energy
-126.5403
eV
Raw total energy
-120.2197
eV

Electronic Structure

Indirect band gap
1.8911
eV
Direct band gap
2.1751
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_171_spg65

Decomposition

CaTiO3 BaTiO3

Computed at

2024-08-25 00:01:33.754968

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: agm044752767).

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 agm044752767
data_agm044752767
_cell_length_a     8.78058
_cell_length_b     8.78058
_cell_length_c     4.28625
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.95866
_cell_volume       199.06829
_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 0.16680 0.83320 0.00391 1.00000
  Ba2 Ba 0.83320 0.16680 0.00391 1.00000
  Ca1 Ca 0.50000 0.50000 0.11705 1.00000
  Ti1 Ti 0.66411 0.33589 0.52526 1.00000
  Ti2 Ti 0.33589 0.66411 0.52526 1.00000
  Ti3 Ti 0.00000 0.00000 0.52271 1.00000
  O1 O 0.65911 0.34089 0.94560 1.00000
  O2 O 0.34089 0.65911 0.94560 1.00000
  O3 O 0.00000 0.00000 0.94105 1.00000
  O4 O 0.82950 0.66606 0.44870 1.00000
  O5 O 0.50000 0.00000 0.47641 1.00000
  O6 O 0.17050 0.33394 0.44870 1.00000
  O7 O 0.33394 0.17050 0.44870 1.00000
  O8 O 0.00000 0.50000 0.47641 1.00000
  O9 O 0.66606 0.82950 0.44870 1.00000
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