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K2BaTa6(Br5O)3

Alexandria ALEX

Alex-ID: agm010875239 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K2BaTa6(Br5O)3
Alex-ID
agm010875239
Elements
5
Sites
54
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,551.21
ų
Cell a
9.8788
Å
Cell b
9.8788
Å
Cell c
18.4085
Å
α angle
89.91
°
β angle
89.91
°
γ angle
120.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BaTa6(Br5O)3
K
4.00 · 7.4%
Ba
2.00 · 3.7%
Ta
12.00 · 22.2%
Br
30.00 · 55.6%
O
6.00 · 11.1%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-1.5193
eV/atom
Corrected total energy
-312.4623
eV
Raw total energy
-308.2486
eV

Electronic Structure

Indirect band gap
0.3157
eV
Direct band gap
0.3417
eV
DOS at Fermi level
4.3708
Total magnetisation
1.9663
μB

Additional Information

Prototype ID

AB2C3D6E15_0_spg15

Decomposition

Ta3Br7 K2(TaBr3)3 BaBr2 Ta2O5 Ta

Computed at

2024-09-21 12:28:47.265048

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: agm010875239).

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 agm010875239
data_agm010875239
_cell_length_a     9.87885
_cell_length_b     9.87885
_cell_length_c     18.40852
_cell_angle_alpha  89.91456
_cell_angle_beta   89.91456
_cell_angle_gamma  120.29289
_cell_volume       1551.21084
_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 0.67216 0.34976 0.47945 1.00000
  K2 K 0.34976 0.67216 0.97945 1.00000
  K3 K 0.32784 0.65024 0.52055 1.00000
  K4 K 0.65024 0.32784 0.02055 1.00000
  Ba1 Ba 0.66676 0.33324 0.75000 1.00000
  Ba2 Ba 0.33324 0.66676 0.25000 1.00000
  Ta1 Ta 0.82960 0.01554 0.81404 1.00000
  Ta2 Ta 0.98328 0.80930 0.81764 1.00000
  Ta3 Ta 0.17451 0.16362 0.81174 1.00000
  Ta4 Ta 0.01554 0.82960 0.31404 1.00000
  Ta5 Ta 0.16362 0.17451 0.31174 1.00000
  Ta6 Ta 0.80930 0.98328 0.31764 1.00000
  Ta7 Ta 0.17040 0.98446 0.18596 1.00000
  Ta8 Ta 0.01672 0.19070 0.18236 1.00000
  Ta9 Ta 0.82549 0.83638 0.18826 1.00000
  Ta10 Ta 0.98446 0.17040 0.68596 1.00000
  Ta11 Ta 0.83638 0.82549 0.68826 1.00000
  Ta12 Ta 0.19070 0.01672 0.68236 1.00000
  Br1 Br 0.21785 0.01441 0.41065 1.00000
  Br2 Br 0.98659 0.20379 0.41069 1.00000
  Br3 Br 0.79483 0.77959 0.41281 1.00000
  Br4 Br 0.01441 0.21785 0.91065 1.00000
  Br5 Br 0.77959 0.79483 0.91281 1.00000
  Br6 Br 0.20379 0.98659 0.91069 1.00000
  Br7 Br 0.78215 0.98559 0.58935 1.00000
  Br8 Br 0.01341 0.79621 0.58931 1.00000
  Br9 Br 0.20517 0.22041 0.58719 1.00000
  Br10 Br 0.98559 0.78215 0.08935 1.00000
  Br11 Br 0.22041 0.20517 0.08719 1.00000
  Br12 Br 0.79621 0.01341 0.08931 1.00000
  Br13 Br 0.60641 0.05344 0.88976 1.00000
  Br14 Br 0.94373 0.55163 0.89162 1.00000
  Br15 Br 0.43843 0.39000 0.88643 1.00000
  Br16 Br 0.05344 0.60641 0.38976 1.00000
  Br17 Br 0.39000 0.43843 0.38643 1.00000
  Br18 Br 0.55163 0.94373 0.39162 1.00000
  Br19 Br 0.39359 0.94656 0.11024 1.00000
  Br20 Br 0.05627 0.44837 0.10838 1.00000
  Br21 Br 0.56157 0.61000 0.11357 1.00000
  Br22 Br 0.94656 0.39359 0.61024 1.00000
  Br23 Br 0.61000 0.56157 0.61357 1.00000
  Br24 Br 0.44837 0.05627 0.60838 1.00000
  Br25 Br 0.41705 0.21027 0.24875 1.00000
  Br26 Br 0.79091 0.20909 0.25000 1.00000
  Br27 Br 0.78973 0.58295 0.25125 1.00000
  Br28 Br 0.21027 0.41705 0.74875 1.00000
  Br29 Br 0.58295 0.78973 0.75125 1.00000
  Br30 Br 0.20909 0.79091 0.75000 1.00000
  O1 O 0.16744 0.34090 0.24912 1.00000
  O2 O 0.65910 0.83256 0.25088 1.00000
  O3 O 0.17346 0.82654 0.25000 1.00000
  O4 O 0.34090 0.16744 0.74912 1.00000
  O5 O 0.82654 0.17346 0.75000 1.00000
  O6 O 0.83256 0.65910 0.75088 1.00000
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