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Ba2ZrTaO6

Alexandria ALEX

Alex-ID: agm010748321 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2ZrTaO6
Alex-ID
agm010748321
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
294.67
ų
Cell a
10.2681
Å
Cell b
10.2681
Å
Cell c
10.2681
Å
α angle
33.56
°
β angle
33.56
°
γ angle
33.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ZrTaO6
Ba
4.00 · 20.0%
Zr
2.00 · 10.0%
Ta
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-3.4597
eV/atom
Corrected total energy
-177.1844
eV
Raw total energy
-168.7569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
4.2333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2575_spg166

Decomposition

Ba5Ta4O15 BaZrO3 Ta

Computed at

2024-12-20 04:33:17

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: agm010748321).

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 agm010748321
data_agm010748321
_cell_length_a     10.26805
_cell_length_b     10.26805
_cell_length_c     10.26805
_cell_angle_alpha  33.55923
_cell_angle_beta   33.55923
_cell_angle_gamma  33.55923
_cell_volume       294.67463
_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 0.75040 0.75040 0.75040 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Ba3 Ba 0.24960 0.24960 0.24960 1.00000
  Ba4 Ba 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.12387 0.12387 0.12387 1.00000
  Zr2 Zr 0.87613 0.87613 0.87613 1.00000
  Ta1 Ta 0.62639 0.62639 0.62639 1.00000
  Ta2 Ta 0.37361 0.37361 0.37361 1.00000
  O1 O 0.25202 0.73795 0.25202 1.00000
  O2 O 0.00000 0.50000 0.00000 1.00000
  O3 O 0.74798 0.26205 0.74798 1.00000
  O4 O 0.50000 0.00000 0.50000 1.00000
  O5 O 0.00000 0.00000 0.50000 1.00000
  O6 O 0.74798 0.74798 0.26205 1.00000
  O7 O 0.50000 0.50000 0.00000 1.00000
  O8 O 0.25202 0.25202 0.73795 1.00000
  O9 O 0.50000 0.00000 0.00000 1.00000
  O10 O 0.26205 0.74798 0.74798 1.00000
  O11 O 0.00000 0.50000 0.50000 1.00000
  O12 O 0.73795 0.25202 0.25202 1.00000
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