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HEAS Data Platform · Materials Science Database

Ba2La3Ta2Ti2O15

Alexandria ALEX

Alex-ID: agm010147644 · Space group: P-3c1 (#165)

Alexandria Database API

Basic Information

Formula
Ba2La3Ta2Ti2O15
Alex-ID
agm010147644
Elements
5
Sites
48
Space group
P-3c1 (#165)
Crystal system
trigonal
Volume
663.02
ų
Cell a
5.7193
Å
Cell b
5.7193
Å
Cell c
23.4052
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2La3Ta2Ti2O15
Ba
4.00 · 8.3%
La
6.00 · 12.5%
Ta
4.00 · 8.3%
Ti
4.00 · 8.3%
O
30.00 · 62.5%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-3.6188
eV/atom
Corrected total energy
-438.6941
eV
Raw total energy
-417.6254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
8.9939
Total magnetisation
2.0849
μB

Additional Information

Prototype ID

A2B2C2D3E15_0_spg165

Decomposition

La2TiO5 Ba2TaTiO6 LaTaO4

Computed at

2024-10-15 16:51:38.460592

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: agm010147644).

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 agm010147644
data_agm010147644
_cell_length_a     5.71927
_cell_length_b     5.71927
_cell_length_c     23.40515
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       663.01506
_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 0.33333 0.66667 0.53537 1.00000
  Ba2 Ba 0.66667 0.33333 0.46463 1.00000
  Ba3 Ba 0.66667 0.33333 0.96463 1.00000
  Ba4 Ba 0.33333 0.66667 0.03537 1.00000
  La1 La 0.33333 0.66667 0.85612 1.00000
  La2 La 0.66667 0.33333 0.14388 1.00000
  La3 La 0.66667 0.33333 0.64388 1.00000
  La4 La 0.33333 0.66667 0.35612 1.00000
  La5 La 0.00000 0.00000 0.75000 1.00000
  La6 La 0.00000 0.00000 0.25000 1.00000
  Ta1 Ta 0.00000 0.00000 0.60043 1.00000
  Ta2 Ta 0.00000 0.00000 0.39957 1.00000
  Ta3 Ta 0.00000 0.00000 0.89957 1.00000
  Ta4 Ta 0.00000 0.00000 0.10043 1.00000
  Ti1 Ti 0.33333 0.66667 0.70415 1.00000
  Ti2 Ti 0.66667 0.33333 0.29585 1.00000
  Ti3 Ti 0.66667 0.33333 0.79585 1.00000
  Ti4 Ti 0.33333 0.66667 0.20415 1.00000
  O1 O 0.43804 0.00000 0.75000 1.00000
  O2 O 0.56196 0.00000 0.25000 1.00000
  O3 O 0.00000 0.43804 0.75000 1.00000
  O4 O 0.00000 0.56196 0.25000 1.00000
  O5 O 0.56196 0.56196 0.75000 1.00000
  O6 O 0.43804 0.43804 0.25000 1.00000
  O7 O 0.33693 0.12653 0.56238 1.00000
  O8 O 0.66307 0.87347 0.43762 1.00000
  O9 O 0.87347 0.21040 0.56238 1.00000
  O10 O 0.12653 0.33693 0.93762 1.00000
  O11 O 0.12653 0.78960 0.43762 1.00000
  O12 O 0.87347 0.66307 0.06238 1.00000
  O13 O 0.78960 0.66307 0.56238 1.00000
  O14 O 0.21040 0.87347 0.93762 1.00000
  O15 O 0.21040 0.33693 0.43762 1.00000
  O16 O 0.78960 0.12653 0.06238 1.00000
  O17 O 0.66307 0.78960 0.93762 1.00000
  O18 O 0.33693 0.21040 0.06238 1.00000
  O19 O 0.22639 0.32218 0.65868 1.00000
  O20 O 0.77361 0.67782 0.34132 1.00000
  O21 O 0.67782 0.90421 0.65868 1.00000
  O22 O 0.32218 0.22639 0.84132 1.00000
  O23 O 0.32218 0.09579 0.34132 1.00000
  O24 O 0.67782 0.77361 0.15868 1.00000
  O25 O 0.09579 0.77361 0.65868 1.00000
  O26 O 0.90421 0.67782 0.84132 1.00000
  O27 O 0.90421 0.22639 0.34132 1.00000
  O28 O 0.09579 0.32218 0.15868 1.00000
  O29 O 0.77361 0.09579 0.84132 1.00000
  O30 O 0.22639 0.90421 0.15868 1.00000
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