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KCaTa6Cl18

Alexandria ALEX

Alex-ID: agm022354559 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
KCaTa6Cl18
Alex-ID
agm022354559
Elements
4
Sites
26
Space group
R3 (#146)
Crystal system
trigonal
Volume
676.14
ų
Cell a
10.2358
Å
Cell b
10.2358
Å
Cell c
10.2358
Å
α angle
55.34
°
β angle
55.34
°
γ angle
55.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCaTa6Cl18
K
1.00 · 3.8%
Ca
1.00 · 3.8%
Ta
6.00 · 23.1%
Cl
18.00 · 69.2%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-1.8731
eV/atom
Corrected total energy
-145.4902
eV
Raw total energy
-145.4902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.7309
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC6D18_5_spg146

Decomposition

KTaCl6 K2Ca3Cl8 Ta2Cl5 K2Ta3Cl9

Computed at

2024-12-16 18:10:23

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: agm022354559).

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 agm022354559
data_agm022354559
_cell_length_a     10.23585
_cell_length_b     10.23585
_cell_length_c     10.23585
_cell_angle_alpha  55.33515
_cell_angle_beta   55.33515
_cell_angle_gamma  55.33515
_cell_volume       676.13508
_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 0.71859 0.71859 0.71859 1.00000
  Ca1 Ca 0.99683 0.99683 0.99683 1.00000
  Ta1 Ta 0.58340 0.34925 0.70069 1.00000
  Ta2 Ta 0.70069 0.58340 0.34925 1.00000
  Ta3 Ta 0.34925 0.70069 0.58340 1.00000
  Ta4 Ta 0.41262 0.64669 0.29609 1.00000
  Ta5 Ta 0.29609 0.41262 0.64669 1.00000
  Ta6 Ta 0.64669 0.29609 0.41262 1.00000
  Cl1 Cl 0.31485 0.82993 0.03534 1.00000
  Cl2 Cl 0.03534 0.31485 0.82993 1.00000
  Cl3 Cl 0.82993 0.03534 0.31485 1.00000
  Cl4 Cl 0.68874 0.16697 0.95245 1.00000
  Cl5 Cl 0.95245 0.68874 0.16697 1.00000
  Cl6 Cl 0.16697 0.95245 0.68874 1.00000
  Cl7 Cl 0.42374 0.56044 0.83524 1.00000
  Cl8 Cl 0.83524 0.42374 0.56044 1.00000
  Cl9 Cl 0.56044 0.83524 0.42374 1.00000
  Cl10 Cl 0.57165 0.43418 0.16246 1.00000
  Cl11 Cl 0.16246 0.57165 0.43418 1.00000
  Cl12 Cl 0.43418 0.16246 0.57165 1.00000
  Cl13 Cl 0.36010 0.22696 0.90819 1.00000
  Cl14 Cl 0.90819 0.36010 0.22696 1.00000
  Cl15 Cl 0.22696 0.90819 0.36010 1.00000
  Cl16 Cl 0.63569 0.77085 0.08683 1.00000
  Cl17 Cl 0.08683 0.63569 0.77085 1.00000
  Cl18 Cl 0.77085 0.08683 0.63569 1.00000
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