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KTl(InI2)2

Alexandria ALEX

Alex-ID: agm004782437 · Space group: P2/m (#10)

Basic Information

Formula
KTl(InI2)2
Alex-ID
agm004782437
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
354.68
ų
Cell a
5.0023
Å
Cell b
8.6676
Å
Cell c
8.6730
Å
α angle
70.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl(InI2)2
K
1.00 · 12.5%
Tl
1.00 · 12.5%
In
2.00 · 25.0%
I
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.7529
eV/atom
Corrected total energy
-21.2315
eV
Raw total energy
-21.2315
eV

Electronic Structure

Indirect band gap
1.9018
eV
Direct band gap
1.9018
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

KTlI2 InI

Computed at

2023-01-22 02:19:18.251122

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: agm004782437).

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 agm004782437
data_agm004782437
_cell_length_a     5.00227
_cell_length_b     8.66760
_cell_length_c     8.67298
_cell_angle_alpha  70.59349
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99968
_cell_volume       354.67558
_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 0.49999 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 1.00000 1.00000
  In1 In 0.00000 0.00000 1.00000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  I1 I 0.00000 0.75291 0.74820 1.00000
  I2 I 1.00000 0.24709 0.25180 1.00000
  I3 I 0.50000 0.75260 0.24980 1.00000
  I4 I 0.50000 0.24740 0.75020 1.00000
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