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Ba3CaTi3O8

Alexandria ALEX

Alex-ID: agm005227502 · Space group: Cm (#8)

Basic Information

Formula
Ba3CaTi3O8
Alex-ID
agm005227502
Elements
4
Sites
15
Space group
Cm (#8)
Crystal system
monoclinic
Volume
246.32
ų
Cell a
5.8711
Å
Cell b
5.8711
Å
Cell c
8.7150
Å
α angle
74.22
°
β angle
74.22
°
γ angle
59.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3CaTi3O8
Ba
3.00 · 20.0%
Ca
1.00 · 6.7%
Ti
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1820
eV/atom
Formation energy
-3.0385
eV/atom
Corrected total energy
-116.6977
eV
Raw total energy
-111.0793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0646
eV
DOS at Fermi level
3.5011
Total magnetisation
1.9861
μB

Additional Information

Prototype ID

AB3C3D8_56_spg8

Decomposition

Ba2TiO4 Ti2O CaO TiO

Computed at

2023-05-06 23:50:40.881263

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: agm005227502).

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 agm005227502
data_agm005227502
_cell_length_a     5.87113
_cell_length_b     5.87113
_cell_length_c     8.71501
_cell_angle_alpha  74.22078
_cell_angle_beta   74.22078
_cell_angle_gamma  59.71192
_cell_volume       246.32127
_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 0.98177 0.98177 0.00948 1.00000
  Ba2 Ba 0.38588 0.38588 0.73791 1.00000
  Ba3 Ba 0.58247 0.58247 0.24853 1.00000
  Ca1 Ca 0.81461 0.81461 0.46844 1.00000
  Ti1 Ti 0.09079 0.09079 0.59755 1.00000
  Ti2 Ti 0.29742 0.29742 0.14073 1.00000
  Ti3 Ti 0.69245 0.69245 0.85419 1.00000
  O1 O 0.98004 0.47576 0.98923 1.00000
  O2 O 0.08462 0.56693 0.26588 1.00000
  O3 O 0.47576 0.98004 0.98923 1.00000
  O4 O 0.56693 0.08462 0.26588 1.00000
  O5 O 0.41721 0.90356 0.67474 1.00000
  O6 O 0.48509 0.48509 0.98169 1.00000
  O7 O 0.90356 0.41721 0.67474 1.00000
  O8 O 0.90228 0.90228 0.70390 1.00000
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