KBa2Ta8(BiO4)9

Alexandria ALEX

Alex-ID: agm010950895 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

KBa2Ta8(BiO4)9

Alex-ID

agm010950895

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

814.98

Å³

Cell a

5.6131

Cell b

25.6697

Cell c

5.6562

α angle

90.00

β angle

90.01

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KBa2Ta8(BiO4)9

1.00 · 1.8%

2.00 · 3.6%

8.00 · 14.3%

9.00 · 16.1%

36.00 · 64.3%

Energy & Stability

Energy above hull

0.0175

eV/atom

Formation energy

-2.6948

eV/atom

Corrected total energy

-464.1034

Raw total energy

-438.8210

Electronic Structure

Indirect band gap

2.3042

Direct band gap

2.3042

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C8D9E36_0_spg6

Decomposition

TaBi3O7 BaTa2O6 KTaO3

Computed at

2024-12-09 04:51:48.338253

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: agm010950895).

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 agm010950895
data_agm010950895
_cell_length_a     5.61311
_cell_length_b     25.66968
_cell_length_c     5.65619
_cell_angle_alpha  90.00000
_cell_angle_beta   90.01194
_cell_angle_gamma  90.00000
_cell_volume       814.98133
_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
  K1 K 0.74023 0.00000 0.78399 1.00000
  Ba1 Ba 0.25406 0.50000 0.79318 1.00000
  Ba2 Ba 0.75090 0.50000 0.29315 1.00000
  Ta1 Ta 0.24461 0.91701 0.77774 1.00000
  Ta2 Ta 0.75544 0.41360 0.78947 1.00000
  Ta3 Ta 0.75544 0.58640 0.78947 1.00000
  Ta4 Ta 0.24461 0.08299 0.77774 1.00000
  Ta5 Ta 0.24962 0.58644 0.28946 1.00000
  Ta6 Ta 0.74033 0.08179 0.29017 1.00000
  Ta7 Ta 0.74033 0.91821 0.29017 1.00000
  Ta8 Ta 0.24962 0.41356 0.28946 1.00000
  Bi1 Bi 0.72616 0.80155 0.68434 1.00000
  Bi2 Bi 0.22559 0.29621 0.68319 1.00000
  Bi3 Bi 0.22559 0.70379 0.68319 1.00000
  Bi4 Bi 0.72616 0.19845 0.68434 1.00000
  Bi5 Bi 0.78468 0.70367 0.18169 1.00000
  Bi6 Bi 0.28708 0.19765 0.18532 1.00000
  Bi7 Bi 0.28708 0.80235 0.18532 1.00000
  Bi8 Bi 0.78468 0.29633 0.18169 1.00000
  Bi9 Bi 0.22452 0.00000 0.22411 1.00000
  O1 O 0.20383 0.00000 0.83046 1.00000
  O2 O 0.73853 0.50000 0.79670 1.00000
  O3 O 0.26635 0.50000 0.29701 1.00000
  O4 O 0.81150 0.00000 0.30493 1.00000
  O5 O 0.01778 0.91769 0.07612 1.00000
  O6 O 0.50477 0.41664 0.04766 1.00000
  O7 O 0.50477 0.58336 0.04766 1.00000
  O8 O 0.01778 0.08231 0.07612 1.00000
  O9 O 0.50008 0.58346 0.54763 1.00000
  O10 O 0.97118 0.08706 0.57358 1.00000
  O11 O 0.97118 0.91294 0.57358 1.00000
  O12 O 0.50008 0.41654 0.54763 1.00000
  O13 O 0.49705 0.93302 0.05178 1.00000
  O14 O 0.00312 0.42494 0.04636 1.00000
  O15 O 0.00312 0.57506 0.04636 1.00000
  O16 O 0.49705 0.06698 0.05178 1.00000
  O17 O 0.00178 0.57511 0.54632 1.00000
  O18 O 0.47196 0.06695 0.53318 1.00000
  O19 O 0.47196 0.93305 0.53318 1.00000
  O20 O 0.00178 0.42489 0.54632 1.00000
  O21 O 0.01920 0.75372 0.97108 1.00000
  O22 O 0.51985 0.24848 0.97481 1.00000
  O23 O 0.51985 0.75152 0.97481 1.00000
  O24 O 0.01920 0.24628 0.97108 1.00000
  O25 O 0.48851 0.75132 0.47561 1.00000
  O26 O 0.98893 0.24643 0.47267 1.00000
  O27 O 0.98893 0.75357 0.47267 1.00000
  O28 O 0.48851 0.24868 0.47561 1.00000
  O29 O 0.32117 0.84566 0.81017 1.00000
  O30 O 0.80224 0.34077 0.80593 1.00000
  O31 O 0.80224 0.65923 0.80593 1.00000
  O32 O 0.32117 0.15434 0.81017 1.00000
  O33 O 0.20237 0.65929 0.30505 1.00000
  O34 O 0.67890 0.15464 0.30447 1.00000
  O35 O 0.67890 0.84536 0.30447 1.00000
  O36 O 0.20237 0.34071 0.30505 1.00000

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