Navigation

HEAS Data Platform · Materials Science Database

K2TlBr5

Alexandria ALEX

Alex-ID: agm005863733 · Space group: I4_1/amd (#141)

Basic Information

Formula
K2TlBr5
Alex-ID
agm005863733
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
747.67
ų
Cell a
9.2607
Å
Cell b
9.2607
Å
Cell c
10.8995
Å
α angle
64.89
°
β angle
64.89
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TlBr5
K
4.00 · 25.0%
Tl
2.00 · 12.5%
Br
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-1.1043
eV/atom
Corrected total energy
-43.5389
eV
Raw total energy
-43.5389
eV

Electronic Structure

Indirect band gap
1.7445
eV
Direct band gap
1.7445
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C5_11_spg15

Decomposition

KTlBr4 KBr

Computed at

2023-09-08 13:19:14

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: agm005863733).

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 agm005863733
data_agm005863733
_cell_length_a     9.26066
_cell_length_b     9.26066
_cell_length_c     10.89954
_cell_angle_alpha  64.89366
_cell_angle_beta   64.89366
_cell_angle_gamma  90.02278
_cell_volume       747.67443
_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 0.00000 0.00000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  K4 K 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.87447 0.12553 0.25000 1.00000
  Tl2 Tl 0.12553 0.87447 0.75000 1.00000
  Br1 Br 0.62515 0.37485 0.75000 1.00000
  Br2 Br 0.37485 0.62515 0.25000 1.00000
  Br3 Br 0.26009 0.78233 0.93398 1.00000
  Br4 Br 0.78350 0.80662 0.43201 1.00000
  Br5 Br 0.78233 0.26009 0.43398 1.00000
  Br6 Br 0.19338 0.21650 0.06799 1.00000
  Br7 Br 0.80662 0.78350 0.93201 1.00000
  Br8 Br 0.21650 0.19338 0.56799 1.00000
  Br9 Br 0.21767 0.73991 0.56602 1.00000
  Br10 Br 0.73991 0.21767 0.06602 1.00000
Get direct link