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K2Tl3GaBr6

Alexandria ALEX

Alex-ID: agm004597101 · Space group: C2/m (#12)

Basic Information

Formula
K2Tl3GaBr6
Alex-ID
agm004597101
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
443.14
ų
Cell a
4.7058
Å
Cell b
9.4248
Å
Cell c
10.5387
Å
α angle
103.09
°
β angle
102.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Tl3GaBr6
K
2.00 · 16.7%
Tl
3.00 · 25.0%
Ga
1.00 · 8.3%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-1.0987
eV/atom
Corrected total energy
-35.5546
eV
Raw total energy
-35.5546
eV

Electronic Structure

Indirect band gap
2.6407
eV
Direct band gap
2.6407
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

KGaBr3 KTl3Br4 KTlBr2 Ga

Computed at

2022-06-27 13:33:49.947179

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: agm004597101).

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 agm004597101
data_agm004597101
_cell_length_a     4.70575
_cell_length_b     9.42475
_cell_length_c     10.53866
_cell_angle_alpha  103.08598
_cell_angle_beta   102.90066
_cell_angle_gamma  90.00000
_cell_volume       443.13700
_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 0.83500 0.67011 0.66999 1.00000
  K2 K 0.16500 0.32989 0.33001 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.83263 0.16562 0.66526 1.00000
  Tl3 Tl 0.16737 0.83438 0.33474 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.33973 0.91745 0.67945 1.00000
  Br2 Br 0.66772 0.57901 0.33544 1.00000
  Br3 Br 0.66027 0.08255 0.32055 1.00000
  Br4 Br 0.99977 0.23753 0.99954 1.00000
  Br5 Br 0.00023 0.76247 0.00046 1.00000
  Br6 Br 0.33228 0.42099 0.66456 1.00000
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