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K2BaTa6Cl18

Alexandria ALEX

Alex-ID: agm020657779 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
K2BaTa6Cl18
Alex-ID
agm020657779
Elements
4
Sites
27
Space group
R-3 (#148)
Crystal system
trigonal
Volume
714.02
ų
Cell a
10.4953
Å
Cell b
10.4953
Å
Cell c
10.4953
Å
α angle
54.57
°
β angle
54.57
°
γ angle
54.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BaTa6Cl18
K
2.00 · 7.4%
Ba
1.00 · 3.7%
Ta
6.00 · 22.2%
Cl
18.00 · 66.7%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.9170
eV/atom
Corrected total energy
-149.5721
eV
Raw total energy
-149.5721
eV

Electronic Structure

Indirect band gap
1.4629
eV
Direct band gap
1.4629
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D18_9_spg148

Decomposition

Ta2Cl5 K2Ta3Cl9 BaCl2 Ta

Computed at

2024-07-21 00:14:01.062873

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: agm020657779).

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 agm020657779
data_agm020657779
_cell_length_a     10.49526
_cell_length_b     10.49526
_cell_length_c     10.49526
_cell_angle_alpha  54.57117
_cell_angle_beta   54.57117
_cell_angle_gamma  54.57117
_cell_volume       714.02357
_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 0.77654 0.77654 0.77654 1.00000
  K2 K 0.22346 0.22346 0.22346 1.00000
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.06603 0.86019 0.20636 1.00000
  Ta2 Ta 0.93397 0.13981 0.79364 1.00000
  Ta3 Ta 0.86019 0.20636 0.06603 1.00000
  Ta4 Ta 0.13981 0.79364 0.93397 1.00000
  Ta5 Ta 0.20636 0.06603 0.86019 1.00000
  Ta6 Ta 0.79364 0.93397 0.13981 1.00000
  Cl1 Cl 0.85471 0.31577 0.52499 1.00000
  Cl2 Cl 0.08032 0.32430 0.91407 1.00000
  Cl3 Cl 0.67570 0.08593 0.91968 1.00000
  Cl4 Cl 0.32430 0.91407 0.08032 1.00000
  Cl5 Cl 0.41188 0.83353 0.75402 1.00000
  Cl6 Cl 0.91407 0.08032 0.32430 1.00000
  Cl7 Cl 0.31577 0.52499 0.85471 1.00000
  Cl8 Cl 0.24598 0.58812 0.16647 1.00000
  Cl9 Cl 0.58812 0.16647 0.24598 1.00000
  Cl10 Cl 0.68423 0.47501 0.14529 1.00000
  Cl11 Cl 0.75402 0.41188 0.83353 1.00000
  Cl12 Cl 0.16647 0.24598 0.58812 1.00000
  Cl13 Cl 0.91968 0.67570 0.08593 1.00000
  Cl14 Cl 0.47501 0.14529 0.68423 1.00000
  Cl15 Cl 0.83353 0.75402 0.41188 1.00000
  Cl16 Cl 0.08593 0.91968 0.67570 1.00000
  Cl17 Cl 0.14529 0.68423 0.47501 1.00000
  Cl18 Cl 0.52499 0.85471 0.31577 1.00000
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