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KTlIF

Alexandria ALEX

Alex-ID: agm005197845 · Space group: R-3m (#166)

Basic Information

Formula
KTlIF
Alex-ID
agm005197845
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
286.84
ų
Cell a
4.5216
Å
Cell b
4.5216
Å
Cell c
16.4099
Å
α angle
82.08
°
β angle
82.08
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTlIF
K
2.00 · 25.0%
Tl
2.00 · 25.0%
I
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1473
eV/atom
Formation energy
-1.6615
eV/atom
Corrected total energy
-26.1704
eV
Raw total energy
-26.1704
eV

Electronic Structure

Indirect band gap
1.7399
eV
Direct band gap
1.8141
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2078
μB

Additional Information

Prototype ID

ABCD_1526_spg166

Decomposition

TlI KF

Computed at

2022-07-10 12:04:17.089117

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: agm005197845).

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 agm005197845
data_agm005197845
_cell_length_a     4.52157
_cell_length_b     4.52157
_cell_length_c     16.40985
_cell_angle_alpha  82.08118
_cell_angle_beta   82.08118
_cell_angle_gamma  60.00000
_cell_volume       286.84497
_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 0.63906 0.63906 0.08282 1.00000
  K2 K 0.36094 0.36094 0.91718 1.00000
  Tl1 Tl 0.80208 0.80208 0.59377 1.00000
  Tl2 Tl 0.19792 0.19792 0.40623 1.00000
  I1 I 0.09706 0.09706 0.70881 1.00000
  I2 I 0.90294 0.90294 0.29119 1.00000
  F1 F 0.69326 0.69326 0.92023 1.00000
  F2 F 0.30674 0.30674 0.07977 1.00000
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