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BaCaLaTaO6

Alexandria ALEX

Alex-ID: agm011104367 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BaCaLaTaO6
Alex-ID
agm011104367
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
299.82
ų
Cell a
5.9249
Å
Cell b
6.0218
Å
Cell c
8.4047
Å
α angle
90.79
°
β angle
90.61
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaLaTaO6
Ba
2.00 · 10.0%
Ca
2.00 · 10.0%
La
2.00 · 10.0%
Ta
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-3.5554
eV/atom
Corrected total energy
-172.0160
eV
Raw total energy
-163.5885
eV

Electronic Structure

Indirect band gap
3.8740
eV
Direct band gap
3.9195
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_47_spg2

Decomposition

La3TaO7 Ba3CaTa2O9 CaO

Computed at

2024-05-10 09:50:21.178845

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: agm011104367).

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 agm011104367
data_agm011104367
_cell_length_a     5.92493
_cell_length_b     6.02183
_cell_length_c     8.40466
_cell_angle_alpha  90.79105
_cell_angle_beta   90.61483
_cell_angle_gamma  90.09662
_cell_volume       299.82281
_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 0.99457 0.96802 0.74854 1.00000
  Ba2 Ba 0.00543 0.03198 0.25146 1.00000
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  La1 La 0.51395 0.45646 0.74821 1.00000
  La2 La 0.48605 0.54354 0.25179 1.00000
  Ta1 Ta 0.00000 0.50000 0.00000 1.00000
  Ta2 Ta 0.50000 0.00000 0.50000 1.00000
  O1 O 0.20722 0.75441 0.05100 1.00000
  O2 O 0.32426 0.28318 0.44538 1.00000
  O3 O 0.79278 0.24559 0.94900 1.00000
  O4 O 0.67574 0.71682 0.55462 1.00000
  O5 O 0.26751 0.30764 0.05946 1.00000
  O6 O 0.23213 0.80271 0.46760 1.00000
  O7 O 0.73249 0.69236 0.94054 1.00000
  O8 O 0.76787 0.19729 0.53240 1.00000
  O9 O 0.43134 0.05757 0.73046 1.00000
  O10 O 0.11230 0.50284 0.77194 1.00000
  O11 O 0.56866 0.94243 0.26954 1.00000
  O12 O 0.88770 0.49716 0.22806 1.00000
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