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Ba3CaHf2Ta2O12

Alexandria ALEX

Alex-ID: agm010836053 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Ba3CaHf2Ta2O12
Alex-ID
agm010836053
Elements
5
Sites
20
Space group
R3m (#160)
Crystal system
trigonal
Volume
284.53
ų
Cell a
10.1468
Å
Cell b
10.1468
Å
Cell c
10.1468
Å
α angle
33.57
°
β angle
33.57
°
γ angle
33.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3CaHf2Ta2O12
Ba
3.00 · 15.0%
Ca
1.00 · 5.0%
Hf
2.00 · 10.0%
Ta
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
-3.4927
eV/atom
Corrected total energy
-180.7351
eV
Raw total energy
-172.3076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
3.8124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_33_spg160

Decomposition

Ca2Ta2O7 BaTa2O6 Ba3CaTa2O9 BaHfO3 Ta

Computed at

2024-04-07 23:50:00

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: agm010836053).

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 agm010836053
data_agm010836053
_cell_length_a     10.14677
_cell_length_b     10.14677
_cell_length_c     10.14677
_cell_angle_alpha  33.57050
_cell_angle_beta   33.57050
_cell_angle_gamma  33.57050
_cell_volume       284.52930
_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 0.87559 0.87559 0.87559 1.00000
  Ba2 Ba 0.12481 0.12481 0.12481 1.00000
  Ba3 Ba 0.37414 0.37414 0.37414 1.00000
  Ca1 Ca 0.61363 0.61363 0.61363 1.00000
  Hf1 Hf 0.25244 0.25244 0.25244 1.00000
  Hf2 Hf 0.49901 0.49901 0.49901 1.00000
  Ta1 Ta 0.74790 0.74790 0.74790 1.00000
  Ta2 Ta 0.00145 0.00145 0.00145 1.00000
  O1 O 0.63217 0.12405 0.12405 1.00000
  O2 O 0.86945 0.38231 0.38231 1.00000
  O3 O 0.11928 0.62663 0.62663 1.00000
  O4 O 0.37502 0.87491 0.87491 1.00000
  O5 O 0.38231 0.86945 0.38231 1.00000
  O6 O 0.62663 0.11928 0.62663 1.00000
  O7 O 0.87491 0.37502 0.87491 1.00000
  O8 O 0.12405 0.63217 0.12405 1.00000
  O9 O 0.38231 0.38231 0.86945 1.00000
  O10 O 0.62663 0.62663 0.11928 1.00000
  O11 O 0.87491 0.87491 0.37502 1.00000
  O12 O 0.12405 0.12405 0.63217 1.00000
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