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K3Tl(AgBr3)2

Alexandria ALEX

Alex-ID: agm004596972 · Space group: C2/m (#12)

Basic Information

Formula
K3Tl(AgBr3)2
Alex-ID
agm004596972
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.08
ų
Cell a
4.4031
Å
Cell b
9.0808
Å
Cell c
10.7424
Å
α angle
101.17
°
β angle
101.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Tl(AgBr3)2
K
3.00 · 25.0%
Tl
1.00 · 8.3%
Ag
2.00 · 16.7%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-1.0832
eV/atom
Corrected total energy
-34.4113
eV
Raw total energy
-34.4113
eV

Electronic Structure

Indirect band gap
2.5723
eV
Direct band gap
2.6524
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_167_spg12

Decomposition

KTlBr2 K2AgBr3 AgBr

Computed at

2022-07-01 21:52:21.367899

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: agm004596972).

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 agm004596972
data_agm004596972
_cell_length_a     4.40305
_cell_length_b     9.08082
_cell_length_c     10.74238
_cell_angle_alpha  101.17097
_cell_angle_beta   101.82589
_cell_angle_gamma  90.00000
_cell_volume       412.08152
_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 0.00000 1.00000
  K2 K 0.82859 0.17086 0.65717 1.00000
  K3 K 0.17141 0.82914 0.34283 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.80823 0.66235 0.61647 1.00000
  Ag2 Ag 0.19177 0.33765 0.38353 1.00000
  Br1 Br 0.32956 0.87778 0.65913 1.00000
  Br2 Br 0.67269 0.54852 0.34537 1.00000
  Br3 Br 0.67044 0.12222 0.34087 1.00000
  Br4 Br 0.98292 0.24718 0.96585 1.00000
  Br5 Br 0.01708 0.75282 0.03415 1.00000
  Br6 Br 0.32731 0.45148 0.65463 1.00000
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