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KTa(Cl2F)2

Alexandria ALEX

Alex-ID: agm079394175 · Space group: Pm-3 (#200)

Alexandria Database API

Basic Information

Formula
KTa(Cl2F)2
Alex-ID
agm079394175
Elements
4
Sites
24
Space group
Pm-3 (#200)
Crystal system
cubic
Volume
847.07
ų
Cell a
9.4618
Å
Cell b
9.4618
Å
Cell c
9.4618
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTa(Cl2F)2
K
3.00 · 12.5%
Ta
3.00 · 12.5%
Cl
12.00 · 50.0%
F
6.00 · 25.0%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-2.4740
eV/atom
Corrected total energy
-121.8099
eV
Raw total energy
-121.8099
eV

Electronic Structure

Indirect band gap
2.9332
eV
Direct band gap
2.9418
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D4_1679_spg200

Decomposition

KTaCl6 KTaF6

Computed at

2025-02-27 05:11:45

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: agm079394175).

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 agm079394175
data_agm079394175
_cell_length_a     9.46177
_cell_length_b     9.46177
_cell_length_c     9.46177
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       847.06628
_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 0.00000 0.50000 0.50000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.50000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.00000 1.00000
  Ta3 Ta 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.32516 0.00000 0.82138 1.00000
  Cl2 Cl 0.67484 0.00000 0.82138 1.00000
  Cl3 Cl 0.67484 0.00000 0.17862 1.00000
  Cl4 Cl 0.32516 0.00000 0.17862 1.00000
  Cl5 Cl 0.82138 0.32516 0.00000 1.00000
  Cl6 Cl 0.82138 0.67484 0.00000 1.00000
  Cl7 Cl 0.17862 0.67484 0.00000 1.00000
  Cl8 Cl 0.17862 0.32516 0.00000 1.00000
  Cl9 Cl 0.00000 0.82138 0.32516 1.00000
  Cl10 Cl 0.00000 0.82138 0.67484 1.00000
  Cl11 Cl 0.00000 0.17862 0.67484 1.00000
  Cl12 Cl 0.00000 0.17862 0.32516 1.00000
  F1 F 0.79500 0.00000 0.50000 1.00000
  F2 F 0.20500 0.00000 0.50000 1.00000
  F3 F 0.50000 0.79500 0.00000 1.00000
  F4 F 0.50000 0.20500 0.00000 1.00000
  F5 F 0.00000 0.50000 0.79500 1.00000
  F6 F 0.00000 0.50000 0.20500 1.00000
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