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Ba6Hf7Ta9O42

Alexandria ALEX

Alex-ID: agm018744656 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Ba6Hf7Ta9O42
Alex-ID
agm018744656
Elements
4
Sites
64
Space group
Cm (#8)
Crystal system
monoclinic
Volume
931.18
ų
Cell a
9.3509
Å
Cell b
9.3509
Å
Cell c
12.2965
Å
α angle
89.93
°
β angle
89.93
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Hf7Ta9O42
Ba
6.00 · 9.4%
Hf
7.00 · 10.9%
Ta
9.00 · 14.1%
O
42.00 · 65.6%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-3.6223
eV/atom
Corrected total energy
-627.9589
eV
Raw total energy
-598.4627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7324
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A6B7C9D42_0_spg8

Decomposition

BaTa2O6 HfO2 BaHfO3 Ta

Computed at

2024-11-08 13:11:54.675539

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: agm018744656).

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 agm018744656
data_agm018744656
_cell_length_a     9.35090
_cell_length_b     9.35090
_cell_length_c     12.29654
_cell_angle_alpha  89.93211
_cell_angle_beta   89.93211
_cell_angle_gamma  119.99708
_cell_volume       931.17565
_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 0.59380 0.59380 0.24715 1.00000
  Ba2 Ba 0.41029 0.41029 0.75196 1.00000
  Ba3 Ba 0.99882 0.40737 0.24703 1.00000
  Ba4 Ba 0.98868 0.58810 0.75059 1.00000
  Ba5 Ba 0.58810 0.98868 0.75059 1.00000
  Ba6 Ba 0.40737 0.99882 0.24703 1.00000
  Hf1 Hf 0.75302 0.75302 0.90573 1.00000
  Hf2 Hf 0.75572 0.75572 0.59076 1.00000
  Hf3 Hf 0.24379 0.24379 0.09055 1.00000
  Hf4 Hf 0.00016 0.24503 0.59068 1.00000
  Hf5 Hf 0.75531 0.00140 0.09126 1.00000
  Hf6 Hf 0.00140 0.75531 0.09126 1.00000
  Hf7 Hf 0.24503 0.00016 0.59068 1.00000
  Ta1 Ta 0.24861 0.24861 0.40532 1.00000
  Ta2 Ta 0.33639 0.66590 0.00573 1.00000
  Ta3 Ta 0.33328 0.66635 0.50742 1.00000
  Ta4 Ta 0.99776 0.24785 0.90507 1.00000
  Ta5 Ta 0.75181 0.00099 0.40531 1.00000
  Ta6 Ta 0.00099 0.75181 0.40531 1.00000
  Ta7 Ta 0.66590 0.33639 0.00573 1.00000
  Ta8 Ta 0.66635 0.33328 0.50742 1.00000
  Ta9 Ta 0.24785 0.99776 0.90507 1.00000
  O1 O 0.79673 0.79673 0.07716 1.00000
  O2 O 0.81008 0.81008 0.41951 1.00000
  O3 O 0.79089 0.79089 0.74767 1.00000
  O4 O 0.50886 0.67768 0.59889 1.00000
  O5 O 0.50865 0.68503 0.89976 1.00000
  O6 O 0.21375 0.21375 0.25190 1.00000
  O7 O 0.20842 0.20842 0.57325 1.00000
  O8 O 0.19152 0.19152 0.92096 1.00000
  O9 O 0.50950 0.82937 0.10008 1.00000
  O10 O 0.52017 0.82969 0.40324 1.00000
  O11 O 0.32309 0.49020 0.09873 1.00000
  O12 O 0.31148 0.48127 0.40397 1.00000
  O13 O 0.16689 0.47938 0.90517 1.00000
  O14 O 0.16818 0.49116 0.59871 1.00000
  O15 O 0.32362 0.83238 0.59802 1.00000
  O16 O 0.31220 0.83004 0.90378 1.00000
  O17 O 0.00060 0.21073 0.07304 1.00000
  O18 O 0.00085 0.19508 0.42089 1.00000
  O19 O 0.99926 0.21397 0.75209 1.00000
  O20 O 0.16875 0.67658 0.09844 1.00000
  O21 O 0.17142 0.68954 0.40395 1.00000
  O22 O 0.79069 0.00081 0.57228 1.00000
  O23 O 0.80221 0.00471 0.92241 1.00000
  O24 O 0.78846 0.00542 0.25247 1.00000
  O25 O 0.83004 0.31220 0.90378 1.00000
  O26 O 0.83238 0.32362 0.59802 1.00000
  O27 O 0.00542 0.78846 0.25247 1.00000
  O28 O 0.00081 0.79069 0.57228 1.00000
  O29 O 0.00471 0.80221 0.92241 1.00000
  O30 O 0.67658 0.16875 0.09844 1.00000
  O31 O 0.68954 0.17142 0.40395 1.00000
  O32 O 0.82969 0.52017 0.40324 1.00000
  O33 O 0.82937 0.50950 0.10008 1.00000
  O34 O 0.67768 0.50886 0.59889 1.00000
  O35 O 0.68503 0.50865 0.89976 1.00000
  O36 O 0.49116 0.16818 0.59871 1.00000
  O37 O 0.47938 0.16689 0.90517 1.00000
  O38 O 0.48127 0.31148 0.40397 1.00000
  O39 O 0.49020 0.32309 0.09873 1.00000
  O40 O 0.21397 0.99926 0.75209 1.00000
  O41 O 0.19508 0.00085 0.42089 1.00000
  O42 O 0.21073 0.00060 0.07304 1.00000
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