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KTlBr4

Alexandria ALEX

Alex-ID: agm062675697 · Space group: I4_1/amd (#141)

Basic Information

Formula
KTlBr4
Alex-ID
agm062675697
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
542.01
ų
Cell a
8.9898
Å
Cell b
8.9898
Å
Cell c
8.9898
Å
α angle
104.03
°
β angle
104.03
°
γ angle
121.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTlBr4
K
2.00 · 16.7%
Tl
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.9144
eV/atom
Corrected total energy
-31.2922
eV
Raw total energy
-31.2922
eV

Electronic Structure

Indirect band gap
1.7892
eV
Direct band gap
1.7892
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_707_spg2

Decomposition

KTlBr4

Computed at

2025-01-15 00:27:01

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: agm062675697).

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 agm062675697
data_agm062675697
_cell_length_a     8.98982
_cell_length_b     8.98982
_cell_length_c     8.98982
_cell_angle_alpha  104.03085
_cell_angle_beta   104.03085
_cell_angle_gamma  121.00491
_cell_volume       542.00588
_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 0.00000 1.00000
  K2 K 0.25000 0.75000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.50565 0.68889 0.81676 1.00000
  Br2 Br 0.93889 0.62213 0.68324 1.00000
  Br3 Br 0.93889 0.25565 0.31676 1.00000
  Br4 Br 0.87213 0.68889 0.18324 1.00000
  Br5 Br 0.74435 0.06111 0.68324 1.00000
  Br6 Br 0.31111 0.12787 0.81676 1.00000
  Br7 Br 0.31111 0.49435 0.18324 1.00000
  Br8 Br 0.37787 0.06111 0.31676 1.00000
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