Ba3Hf4Ta4O21

Alexandria ALEX

Alex-ID: agm016847579 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Ba3Hf4Ta4O21

Alex-ID

agm016847579

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

933.70

Å³

Cell a

9.3492

Cell b

9.3492

Cell c

12.3301

α angle

89.71

β angle

90.29

γ angle

119.96

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba3Hf4Ta4O21

6.00 · 9.4%

8.00 · 12.5%

42.00 · 65.6%

Energy & Stability

Energy above hull

0.0153

eV/atom

Formation energy

-3.6658

eV/atom

Corrected total energy

-628.8383

Raw total energy

-599.3421

Electronic Structure

Indirect band gap

3.1559

Direct band gap

3.1559

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C4D21_0_spg15

Decomposition

BaTa2O6 HfO2 BaHfO3

Computed at

2025-02-27 20:34:46

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: agm016847579).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm016847579
data_agm016847579
_cell_length_a     9.34921
_cell_length_b     9.34921
_cell_length_c     12.33015
_cell_angle_alpha  89.71318
_cell_angle_beta   90.28682
_cell_angle_gamma  119.96170
_cell_volume       933.70400
_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 0.41217 0.00978 0.75054 1.00000
  Ba2 Ba 0.00978 0.41217 0.74946 1.00000
  Ba3 Ba 0.58999 0.58999 0.75000 1.00000
  Ba4 Ba 0.58783 0.99022 0.24946 1.00000
  Ba5 Ba 0.99022 0.58783 0.25054 1.00000
  Ba6 Ba 0.41001 0.41001 0.25000 1.00000
  Hf1 Hf 0.00478 0.75545 0.90848 1.00000
  Hf2 Hf 0.24686 0.24319 0.90727 1.00000
  Hf3 Hf 0.99522 0.24455 0.09152 1.00000
  Hf4 Hf 0.75314 0.75681 0.09273 1.00000
  Hf5 Hf 0.24455 0.99522 0.40848 1.00000
  Hf6 Hf 0.75681 0.75314 0.40727 1.00000
  Hf7 Hf 0.75545 0.00478 0.59152 1.00000
  Hf8 Hf 0.24319 0.24686 0.59273 1.00000
  Ta1 Ta 0.33049 0.65950 0.00048 1.00000
  Ta2 Ta 0.66951 0.34050 0.99952 1.00000
  Ta3 Ta 0.65950 0.33049 0.49952 1.00000
  Ta4 Ta 0.34050 0.66951 0.50048 1.00000
  Ta5 Ta 0.75145 0.00007 0.90480 1.00000
  Ta6 Ta 0.24855 0.99993 0.09520 1.00000
  Ta7 Ta 0.99993 0.24855 0.40480 1.00000
  Ta8 Ta 0.00007 0.75145 0.59520 1.00000
  O1 O 0.78902 0.00623 0.75296 1.00000
  O2 O 0.00623 0.78902 0.74704 1.00000
  O3 O 0.20906 0.20906 0.75000 1.00000
  O4 O 0.21098 0.99377 0.24704 1.00000
  O5 O 0.99377 0.21098 0.25296 1.00000
  O6 O 0.79094 0.79094 0.25000 1.00000
  O7 O 0.21161 0.99954 0.92889 1.00000
  O8 O 0.99651 0.20048 0.92351 1.00000
  O9 O 0.80293 0.80588 0.92175 1.00000
  O10 O 0.78839 0.00046 0.07111 1.00000
  O11 O 0.00349 0.79952 0.07649 1.00000
  O12 O 0.19707 0.19412 0.07825 1.00000
  O13 O 0.79952 0.00349 0.42351 1.00000
  O14 O 0.00046 0.78839 0.42889 1.00000
  O15 O 0.19412 0.19707 0.42175 1.00000
  O16 O 0.20048 0.99651 0.57649 1.00000
  O17 O 0.99954 0.21161 0.57111 1.00000
  O18 O 0.80588 0.80293 0.57825 1.00000
  O19 O 0.32346 0.48997 0.90403 1.00000
  O20 O 0.52062 0.83221 0.90340 1.00000
  O21 O 0.17619 0.68253 0.89938 1.00000
  O22 O 0.83179 0.51031 0.90233 1.00000
  O23 O 0.68406 0.16541 0.90614 1.00000
  O24 O 0.49201 0.31531 0.89820 1.00000
  O25 O 0.67654 0.51003 0.09597 1.00000
  O26 O 0.47938 0.16779 0.09660 1.00000
  O27 O 0.82381 0.31747 0.10062 1.00000
  O28 O 0.16821 0.48969 0.09767 1.00000
  O29 O 0.31594 0.83459 0.09386 1.00000
  O30 O 0.50799 0.68469 0.10180 1.00000
  O31 O 0.68469 0.50799 0.39820 1.00000
  O32 O 0.48969 0.16821 0.40233 1.00000
  O33 O 0.83459 0.31594 0.40614 1.00000
  O34 O 0.16779 0.47938 0.40340 1.00000
  O35 O 0.31747 0.82381 0.39938 1.00000
  O36 O 0.51003 0.67654 0.40403 1.00000
  O37 O 0.31531 0.49201 0.60180 1.00000
  O38 O 0.51031 0.83179 0.59767 1.00000
  O39 O 0.16541 0.68406 0.59386 1.00000
  O40 O 0.83221 0.52062 0.59660 1.00000
  O41 O 0.68253 0.17619 0.60062 1.00000
  O42 O 0.48997 0.32346 0.59597 1.00000

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