Navigation

HEAS Data Platform · Materials Science Database

KTl(InBr4)2

Alexandria ALEX

Alex-ID: agm018567320 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
KTl(InBr4)2
Alex-ID
agm018567320
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
477.53
ų
Cell a
11.0519
Å
Cell b
11.0519
Å
Cell c
11.0519
Å
α angle
38.85
°
β angle
38.85
°
γ angle
38.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl(InBr4)2
K
1.00 · 8.3%
Tl
1.00 · 8.3%
In
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.9815
eV/atom
Corrected total energy
-34.1686
eV
Raw total energy
-34.1686
eV

Electronic Structure

Indirect band gap
2.9368
eV
Direct band gap
3.0945
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_4_spg155

Decomposition

TlInBr4 KInBr4

Computed at

2024-12-19 05:21:43

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: agm018567320).

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 agm018567320
data_agm018567320
_cell_length_a     11.05190
_cell_length_b     11.05190
_cell_length_c     11.05190
_cell_angle_alpha  38.84846
_cell_angle_beta   38.84846
_cell_angle_gamma  38.84846
_cell_volume       477.52700
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  In1 In 0.75687 0.75687 0.75687 1.00000
  In2 In 0.24313 0.24313 0.24313 1.00000
  Br1 Br 0.83932 0.83932 0.83932 1.00000
  Br2 Br 0.43213 0.08371 0.67481 1.00000
  Br3 Br 0.16068 0.16068 0.16068 1.00000
  Br4 Br 0.08371 0.67481 0.43213 1.00000
  Br5 Br 0.91629 0.32519 0.56787 1.00000
  Br6 Br 0.67481 0.43213 0.08371 1.00000
  Br7 Br 0.32519 0.56787 0.91629 1.00000
  Br8 Br 0.56787 0.91629 0.32519 1.00000
Get direct link