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Cs2KTlBr6

Alexandria ALEX

Alex-ID: agm016914928 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cs2KTlBr6
Alex-ID
agm016914928
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
831.01
ų
Cell a
8.2286
Å
Cell b
8.5270
Å
Cell c
14.4039
Å
α angle
90.00
°
β angle
124.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KTlBr6
Cs
4.00 · 20.0%
K
2.00 · 10.0%
Tl
2.00 · 10.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-1.2834
eV/atom
Corrected total energy
-56.1058
eV
Raw total energy
-56.1058
eV

Electronic Structure

Indirect band gap
1.6077
eV
Direct band gap
1.6542
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2226_spg4

Decomposition

Cs2TlBr5 KBr

Computed at

2024-12-05 09:34:36

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: agm016914928).

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 agm016914928
data_agm016914928
_cell_length_a     8.22863
_cell_length_b     8.52704
_cell_length_c     14.40388
_cell_angle_alpha  90.00000
_cell_angle_beta   124.69000
_cell_angle_gamma  90.00000
_cell_volume       831.00884
_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
  Cs1 Cs 0.23107 0.93897 0.24874 1.00000
  Cs2 Cs 0.23107 0.56103 0.74874 1.00000
  Cs3 Cs 0.76893 0.06103 0.75126 1.00000
  Cs4 Cs 0.76893 0.43897 0.25126 1.00000
  K1 K 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.76077 0.68415 0.03770 1.00000
  Br2 Br 0.76077 0.81585 0.53770 1.00000
  Br3 Br 0.23923 0.31585 0.96230 1.00000
  Br4 Br 0.23923 0.18415 0.46230 1.00000
  Br5 Br 0.14453 0.72556 0.46166 1.00000
  Br6 Br 0.14453 0.77444 0.96166 1.00000
  Br7 Br 0.85547 0.27444 0.53834 1.00000
  Br8 Br 0.85547 0.22556 0.03834 1.00000
  Br9 Br 0.30495 0.51273 0.23068 1.00000
  Br10 Br 0.30495 0.98727 0.73068 1.00000
  Br11 Br 0.69505 0.48727 0.76932 1.00000
  Br12 Br 0.69505 0.01273 0.26932 1.00000
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