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KTl2Br3

Alexandria ALEX

Alex-ID: agm031663161 · Space group: C2/m (#12)

Basic Information

Formula
KTl2Br3
Alex-ID
agm031663161
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
456.69
ų
Cell a
10.6402
Å
Cell b
10.6402
Å
Cell c
9.5171
Å
α angle
77.01
°
β angle
77.01
°
γ angle
25.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl2Br3
K
2.00 · 16.7%
Tl
4.00 · 33.3%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.1585
eV/atom
Corrected total energy
-35.6088
eV
Raw total energy
-35.6087
eV

Electronic Structure

Indirect band gap
2.7928
eV
Direct band gap
2.7976
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_32_spg12

Decomposition

KTl3Br4 KTlBr2

Computed at

2024-10-27 01:59:27.016278

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: agm031663161).

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 agm031663161
data_agm031663161
_cell_length_a     10.64024
_cell_length_b     10.64024
_cell_length_c     9.51706
_cell_angle_alpha  77.01105
_cell_angle_beta   77.01105
_cell_angle_gamma  25.82314
_cell_volume       456.69263
_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 0.16637 0.16637 0.66757 1.00000
  K2 K 0.83363 0.83363 0.33243 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.16711 0.16711 0.16837 1.00000
  Tl3 Tl 0.83289 0.83289 0.83163 1.00000
  Tl4 Tl 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.66707 0.66707 0.91298 1.00000
  Br2 Br 0.33199 0.33199 0.58010 1.00000
  Br3 Br 0.33293 0.33293 0.08702 1.00000
  Br4 Br 0.99838 0.99838 0.25102 1.00000
  Br5 Br 0.00162 0.00162 0.74898 1.00000
  Br6 Br 0.66801 0.66801 0.41990 1.00000
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