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K2TlI3

Alexandria ALEX

Alex-ID: agm042013345 · Space group: C2/m (#12)

Basic Information

Formula
K2TlI3
Alex-ID
agm042013345
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
547.08
ų
Cell a
11.3089
Å
Cell b
11.3089
Å
Cell c
10.1187
Å
α angle
76.91
°
β angle
76.91
°
γ angle
25.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TlI3
K
4.00 · 33.3%
Tl
2.00 · 16.7%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.2080
eV/atom
Corrected total energy
-32.9382
eV
Raw total energy
-32.9382
eV

Electronic Structure

Indirect band gap
3.3798
eV
Direct band gap
3.4086
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_937_spg74

Decomposition

KTlI2 KI

Computed at

2024-11-15 02:02:14.369463

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: agm042013345).

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 agm042013345
data_agm042013345
_cell_length_a     11.30887
_cell_length_b     11.30887
_cell_length_c     10.11866
_cell_angle_alpha  76.90550
_cell_angle_beta   76.90550
_cell_angle_gamma  25.76330
_cell_volume       547.07637
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.16710 0.16710 0.66649 1.00000
  K4 K 0.83290 0.83290 0.33351 1.00000
  Tl1 Tl 0.16706 0.16706 0.16575 1.00000
  Tl2 Tl 0.83294 0.83294 0.83425 1.00000
  I1 I 0.66675 0.66675 0.41613 1.00000
  I2 I 0.33376 0.33376 0.08429 1.00000
  I3 I 0.33325 0.33325 0.58387 1.00000
  I4 I 0.99964 0.99964 0.75027 1.00000
  I5 I 0.00036 0.00036 0.24973 1.00000
  I6 I 0.66624 0.66624 0.91571 1.00000
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