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Ba3Pr2Ta2Ti2O15

Alexandria ALEX

Alex-ID: agm010155879 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Ba3Pr2Ta2Ti2O15
Alex-ID
agm010155879
Elements
5
Sites
24
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
331.39
ų
Cell a
5.7016
Å
Cell b
5.7016
Å
Cell c
11.7710
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Pr2Ta2Ti2O15
Ba
3.00 · 12.5%
Pr
2.00 · 8.3%
Ta
2.00 · 8.3%
Ti
2.00 · 8.3%
O
15.00 · 62.5%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-3.5116
eV/atom
Corrected total energy
-213.4824
eV
Raw total energy
-202.9480
eV

Electronic Structure

Indirect band gap
2.3618
eV
Direct band gap
2.3712
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D3E15_1_spg164

Decomposition

Ba5Ta4O15 BaTiO3 Pr2TiO5 PrTaO4

Computed at

2024-12-08 06:40:30.107960

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: agm010155879).

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 agm010155879
data_agm010155879
_cell_length_a     5.70163
_cell_length_b     5.70163
_cell_length_c     11.77101
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       331.39234
_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 0.66667 0.33333 0.57565 1.00000
  Ba2 Ba 0.33333 0.66667 0.42435 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.66667 0.33333 0.22088 1.00000
  Pr2 Pr 0.33333 0.66667 0.77912 1.00000
  Ta1 Ta 0.00000 0.00000 0.30231 1.00000
  Ta2 Ta 0.00000 0.00000 0.69769 1.00000
  Ti1 Ti 0.66667 0.33333 0.90524 1.00000
  Ti2 Ti 0.33333 0.66667 0.09476 1.00000
  O1 O 0.34175 0.17088 0.37852 1.00000
  O2 O 0.82912 0.65825 0.37852 1.00000
  O3 O 0.82912 0.17088 0.37852 1.00000
  O4 O 0.65825 0.82912 0.62148 1.00000
  O5 O 0.17088 0.34175 0.62148 1.00000
  O6 O 0.17088 0.82912 0.62148 1.00000
  O7 O 0.33662 0.16831 0.80807 1.00000
  O8 O 0.83169 0.66338 0.80807 1.00000
  O9 O 0.83169 0.16831 0.80807 1.00000
  O10 O 0.66338 0.83169 0.19193 1.00000
  O11 O 0.16831 0.33662 0.19193 1.00000
  O12 O 0.16831 0.83169 0.19193 1.00000
  O13 O 0.50000 0.00000 0.00000 1.00000
  O14 O 0.50000 0.50000 0.00000 1.00000
  O15 O 0.00000 0.50000 0.00000 1.00000
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