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K4TlBr8

Alexandria ALEX

Alex-ID: agm097659073 · Space group: C2/m (#12)

Basic Information

Formula
K4TlBr8
Alex-ID
agm097659073
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
473.99
ų
Cell a
4.7472
Å
Cell b
10.7680
Å
Cell c
9.6394
Å
α angle
99.31
°
β angle
90.00
°
γ angle
102.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4TlBr8
K
4.00 · 30.8%
Tl
1.00 · 7.7%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-1.1914
eV/atom
Corrected total energy
-35.6462
eV
Raw total energy
-35.6462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_943_spg71

Decomposition

KBr3 KTlBr4 KBr

Computed at

2025-06-21 22:34:24

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: agm097659073).

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 agm097659073
data_agm097659073
_cell_length_a     4.74716
_cell_length_b     10.76803
_cell_length_c     9.63944
_cell_angle_alpha  99.30815
_cell_angle_beta   89.99765
_cell_angle_gamma  102.72276
_cell_volume       473.99322
_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 0.85488 0.94245 0.87038 1.00000
  K2 K 0.82934 0.89073 0.38142 1.00000
  K3 K 0.17047 0.57074 0.08009 1.00000
  K4 K 0.14481 0.51915 0.59142 1.00000
  Tl1 Tl 0.50035 0.23080 0.23080 1.00000
  Br1 Br 0.99161 0.21366 0.41553 1.00000
  Br2 Br 0.44075 0.11274 0.69487 1.00000
  Br3 Br 0.65247 0.53555 0.32219 1.00000
  Br4 Br 0.69991 0.62906 0.85880 1.00000
  Br5 Br 0.00893 0.24793 0.04599 1.00000
  Br6 Br 0.55921 0.34869 0.76639 1.00000
  Br7 Br 0.34734 0.92602 0.13942 1.00000
  Br8 Br 0.29995 0.83249 0.60269 1.00000
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