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KTaI5

Alexandria ALEX

Alex-ID: agm005755336 · Space group: C2/c (#15)

Basic Information

Formula
KTaI5
Alex-ID
agm005755336
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
648.46
ų
Cell a
8.2291
Å
Cell b
8.2291
Å
Cell c
11.5448
Å
α angle
92.48
°
β angle
115.59
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTaI5
K
2.00 · 14.3%
Ta
2.00 · 14.3%
I
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
-0.6182
eV/atom
Corrected total energy
-50.0655
eV
Raw total energy
-50.0655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0607
eV
DOS at Fermi level
6.9666
Total magnetisation
2.0082
μB

Additional Information

Prototype ID

ABC5_429_spg15

Decomposition

TaI5 Ta3I7 KI

Computed at

2023-07-14 07:18:32.909106

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: agm005755336).

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 agm005755336
data_agm005755336
_cell_length_a     8.22907
_cell_length_b     8.22907
_cell_length_c     11.54477
_cell_angle_alpha  92.48149
_cell_angle_beta   115.59242
_cell_angle_gamma  109.46561
_cell_volume       648.46425
_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 0.71625 0.46625 0.25000 1.00000
  K2 K 0.28375 0.53375 0.75000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.00000 0.50000 1.00000
  I1 I 0.81062 0.09574 0.11956 1.00000
  I2 I 0.13352 0.82072 0.48560 1.00000
  I3 I 0.52382 0.30894 0.61956 1.00000
  I4 I 0.34493 0.09493 0.25000 1.00000
  I5 I 0.83513 0.64792 0.01440 1.00000
  I6 I 0.16487 0.35208 0.98560 1.00000
  I7 I 0.65507 0.90507 0.75000 1.00000
  I8 I 0.47618 0.69106 0.38044 1.00000
  I9 I 0.86648 0.17928 0.51440 1.00000
  I10 I 0.18938 0.90426 0.88044 1.00000
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