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KTl(InBr4)2

Alexandria ALEX

Alex-ID: agm059674760 · Space group: C2/m (#12)

Basic Information

Formula
KTl(InBr4)2
Alex-ID
agm059674760
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
517.16
ų
Cell a
7.0855
Å
Cell b
7.1406
Å
Cell c
10.8072
Å
α angle
89.61
°
β angle
89.61
°
γ angle
71.06
°

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
0.0139
eV/atom
Formation energy
-0.9889
eV/atom
Corrected total energy
-34.2575
eV
Raw total energy
-34.2575
eV

Electronic Structure

Indirect band gap
2.9265
eV
Direct band gap
2.9599
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

TlInBr4 KInBr4

Computed at

2024-12-28 03:01:40

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: agm059674760).

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 agm059674760
data_agm059674760
_cell_length_a     7.08547
_cell_length_b     7.14059
_cell_length_c     10.80719
_cell_angle_alpha  89.61138
_cell_angle_beta   89.61384
_cell_angle_gamma  71.05845
_cell_volume       517.15749
_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 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  In1 In 0.60108 0.60176 0.24993 1.00000
  In2 In 0.39892 0.39824 0.75007 1.00000
  Br1 Br 0.78253 0.27747 0.75038 1.00000
  Br2 Br 0.71031 0.71388 0.04691 1.00000
  Br3 Br 0.27290 0.77887 0.75014 1.00000
  Br4 Br 0.21747 0.72253 0.24962 1.00000
  Br5 Br 0.28969 0.28612 0.95309 1.00000
  Br6 Br 0.72710 0.22113 0.24986 1.00000
  Br7 Br 0.70671 0.71030 0.45300 1.00000
  Br8 Br 0.29329 0.28970 0.54700 1.00000
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