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KTaI6

Alexandria ALEX

Alex-ID: agm014767159 · Space group: C2/c (#15)

Basic Information

Formula
KTaI6
Alex-ID
agm014767159
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
734.59
ų
Cell a
7.7781
Å
Cell b
7.7781
Å
Cell c
12.1900
Å
α angle
91.76
°
β angle
91.76
°
γ angle
85.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTaI6
K
2.00 · 12.5%
Ta
2.00 · 12.5%
I
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.6875
eV/atom
Corrected total energy
-55.5110
eV
Raw total energy
-55.5110
eV

Electronic Structure

Indirect band gap
1.0686
eV
Direct band gap
1.1072
eV
DOS at Fermi level
-0.0564
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_646_spg66

Decomposition

TaI5 KI

Computed at

2024-11-07 21:18:18.947428

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: agm014767159).

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 agm014767159
data_agm014767159
_cell_length_a     7.77809
_cell_length_b     7.77809
_cell_length_c     12.19004
_cell_angle_alpha  91.76352
_cell_angle_beta   91.76352
_cell_angle_gamma  85.53295
_cell_volume       734.59374
_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 0.97392 0.02608 0.25000 1.00000
  K2 K 0.02608 0.97392 0.75000 1.00000
  Ta1 Ta 0.50000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.50000 1.00000
  I1 I 0.66013 0.28748 0.07436 1.00000
  I2 I 0.33987 0.71252 0.92564 1.00000
  I3 I 0.71252 0.33987 0.42564 1.00000
  I4 I 0.28748 0.66013 0.57436 1.00000
  I5 I 0.45941 0.90794 0.21506 1.00000
  I6 I 0.54059 0.09206 0.78494 1.00000
  I7 I 0.09206 0.54059 0.28494 1.00000
  I8 I 0.90794 0.45941 0.71506 1.00000
  I9 I 0.19517 0.18343 0.50165 1.00000
  I10 I 0.80483 0.81657 0.49835 1.00000
  I11 I 0.81657 0.80483 0.99835 1.00000
  I12 I 0.18343 0.19517 0.00165 1.00000
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