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KTl2CuBr8

Alexandria ALEX

Alex-ID: agm004875504 · Space group: C2/m (#12)

Basic Information

Formula
KTl2CuBr8
Alex-ID
agm004875504
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
458.25
ų
Cell a
7.4398
Å
Cell b
8.3089
Å
Cell c
9.7651
Å
α angle
60.13
°
β angle
67.61
°
γ angle
63.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl2CuBr8
K
1.00 · 8.3%
Tl
2.00 · 16.7%
Cu
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
-0.6105
eV/atom
Corrected total energy
-30.7034
eV
Raw total energy
-30.7034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
2.4982
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

TlBr2 KTlBr4 CuBr2

Computed at

2023-01-08 22:25:16.275310

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: agm004875504).

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 agm004875504
data_agm004875504
_cell_length_a     7.43982
_cell_length_b     8.30890
_cell_length_c     9.76506
_cell_angle_alpha  60.13127
_cell_angle_beta   67.60804
_cell_angle_gamma  63.40367
_cell_volume       458.25228
_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 0.50000 1.00000
  Tl1 Tl 0.30926 0.22748 0.15400 1.00000
  Tl2 Tl 0.69074 0.77252 0.84600 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.87702 0.61227 0.63370 1.00000
  Br2 Br 0.69113 0.48516 0.13258 1.00000
  Br3 Br 0.12298 0.38773 0.36630 1.00000
  Br4 Br 0.30887 0.51484 0.86742 1.00000
  Br5 Br 0.68106 0.96126 0.21488 1.00000
  Br6 Br 0.31894 0.03874 0.78512 1.00000
  Br7 Br 0.14280 0.96126 0.21488 1.00000
  Br8 Br 0.85720 0.03874 0.78512 1.00000
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