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BaCaTiO4

Alexandria ALEX

Alex-ID: agm063351990 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
BaCaTiO4
Alex-ID
agm063351990
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.20
ų
Cell a
6.9631
Å
Cell b
6.9631
Å
Cell c
5.6379
Å
α angle
89.06
°
β angle
90.94
°
γ angle
132.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaTiO4
Ba
2.00 · 14.3%
Ca
2.00 · 14.3%
Ti
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
-3.3514
eV/atom
Corrected total energy
-110.2253
eV
Raw total energy
-104.6069
eV

Electronic Structure

Indirect band gap
1.8386
eV
Direct band gap
1.8386
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD4_1501_spg12

Decomposition

Ca2TiO4 Ba3CaTi2O8

Computed at

2024-12-08 22:39:08.302033

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: agm063351990).

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 agm063351990
data_agm063351990
_cell_length_a     6.96307
_cell_length_b     6.96307
_cell_length_c     5.63790
_cell_angle_alpha  89.06058
_cell_angle_beta   90.93942
_cell_angle_gamma  132.59518
_cell_volume       201.19543
_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 0.14971 0.85029 0.50284 1.00000
  Ba2 Ba 0.85029 0.14971 0.49716 1.00000
  Ca1 Ca 0.36130 0.63870 0.02413 1.00000
  Ca2 Ca 0.63870 0.36130 0.97587 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  O1 O 0.34882 0.65118 0.44827 1.00000
  O2 O 0.65118 0.34882 0.55173 1.00000
  O3 O 0.16063 0.83937 0.98810 1.00000
  O4 O 0.83937 0.16063 0.01190 1.00000
  O5 O 0.75151 0.73486 0.24119 1.00000
  O6 O 0.73486 0.75151 0.75881 1.00000
  O7 O 0.24849 0.26514 0.75881 1.00000
  O8 O 0.26514 0.24849 0.24119 1.00000
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