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KTl2CrBr6

Alexandria ALEX

Alex-ID: agm017602128 · Space group: P-3m1 (#164)

Basic Information

Formula
KTl2CrBr6
Alex-ID
agm017602128
Elements
4
Sites
10
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
393.52
ų
Cell a
7.5059
Å
Cell b
7.5059
Å
Cell c
8.0680
Å
α angle
89.94
°
β angle
90.06
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl2CrBr6
K
1.00 · 10.0%
Tl
2.00 · 20.0%
Cr
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.9982
eV/atom
Corrected total energy
-35.4778
eV
Raw total energy
-35.4778
eV

Electronic Structure

Indirect band gap
1.5116
eV
Direct band gap
1.5484
eV
DOS at Fermi level
-0.0001
Total magnetisation
2.9998
μB

Additional Information

Prototype ID

ABC2D6_442_spg164

Decomposition

KTl3Br4 KTlBr2 CrBr3

Computed at

2025-01-22 17:15:20

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: agm017602128).

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 agm017602128
data_agm017602128
_cell_length_a     7.50595
_cell_length_b     7.50595
_cell_length_c     8.06797
_cell_angle_alpha  89.94204
_cell_angle_beta   90.05796
_cell_angle_gamma  120.03162
_cell_volume       393.52060
_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 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.66605 0.33395 0.89051 1.00000
  Tl2 Tl 0.33395 0.66605 0.10949 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.31813 0.15956 0.18268 1.00000
  Br2 Br 0.84044 0.68187 0.18268 1.00000
  Br3 Br 0.84069 0.15931 0.18142 1.00000
  Br4 Br 0.15956 0.31813 0.81732 1.00000
  Br5 Br 0.15931 0.84069 0.81858 1.00000
  Br6 Br 0.68187 0.84044 0.81732 1.00000
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