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BaLaTaPtO6

Alexandria ALEX

Alex-ID: agm011542070 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
BaLaTaPtO6
Alex-ID
agm011542070
Elements
5
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
149.55
ų
Cell a
5.4034
Å
Cell b
6.4812
Å
Cell c
6.2791
Å
α angle
103.55
°
β angle
113.52
°
γ angle
118.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLaTaPtO6
Ba
1.00 · 10.0%
La
1.00 · 10.0%
Ta
1.00 · 10.0%
Pt
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1244
eV/atom
Formation energy
-2.9242
eV/atom
Corrected total energy
-83.7825
eV
Raw total energy
-79.5688
eV

Electronic Structure

Indirect band gap
1.5410
eV
Direct band gap
1.8372
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_42_spg8

Decomposition

La3TaO7 LaTaO4 Ba(PtO2)2 Ba5Ta4O15 Pt

Computed at

2024-05-31 20:20:29.205078

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: agm011542070).

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 agm011542070
data_agm011542070
_cell_length_a     5.40342
_cell_length_b     6.48121
_cell_length_c     6.27905
_cell_angle_alpha  103.55147
_cell_angle_beta   113.51592
_cell_angle_gamma  118.86746
_cell_volume       149.55168
_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 0.49109 0.76812 0.23131 1.00000
  La1 La 0.49541 0.21172 0.78794 1.00000
  Ta1 Ta 0.99866 0.49997 0.50295 1.00000
  Pt1 Pt 0.00691 0.01086 0.00939 1.00000
  O1 O 0.91587 0.24002 0.18225 1.00000
  O2 O 0.51349 0.81418 0.66741 1.00000
  O3 O 0.86746 0.61699 0.24136 1.00000
  O4 O 0.13075 0.33556 0.70216 1.00000
  O5 O 0.49541 0.21609 0.37666 1.00000
  O6 O 0.08495 0.78650 0.79857 1.00000
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