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KTlI4

Alexandria ALEX

Alex-ID: agm005793073 · Space group: C2/c (#15)

Basic Information

Formula
KTlI4
Alex-ID
agm005793073
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
655.10
ų
Cell a
7.7562
Å
Cell b
7.7562
Å
Cell c
11.2869
Å
α angle
84.13
°
β angle
84.13
°
γ angle
76.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTlI4
K
2.00 · 16.7%
Tl
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.6754
eV/atom
Corrected total energy
-27.4428
eV
Raw total energy
-27.4428
eV

Electronic Structure

Indirect band gap
1.5161
eV
Direct band gap
1.5161
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1440_spg15

Decomposition

KI3 TlI

Computed at

2023-08-05 03:53:12.706110

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: agm005793073).

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 agm005793073
data_agm005793073
_cell_length_a     7.75620
_cell_length_b     7.75620
_cell_length_c     11.28693
_cell_angle_alpha  84.13388
_cell_angle_beta   84.13385
_cell_angle_gamma  76.67744
_cell_volume       655.09975
_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 0.00000 1.00000
  Tl1 Tl 0.14143 0.85857 0.75000 1.00000
  Tl2 Tl 0.85857 0.14143 0.25000 1.00000
  I1 I 0.81886 0.78843 0.23551 1.00000
  I2 I 0.34189 0.71648 0.54432 1.00000
  I3 I 0.65811 0.28352 0.45568 1.00000
  I4 I 0.78843 0.81886 0.73551 1.00000
  I5 I 0.21157 0.18114 0.26449 1.00000
  I6 I 0.28352 0.65811 0.95568 1.00000
  I7 I 0.71648 0.34189 0.04432 1.00000
  I8 I 0.18114 0.21157 0.76449 1.00000
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