K5Tl(BrCl2)2

Alexandria ALEX

Alex-ID: agm077609502 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

K5Tl(BrCl2)2

Alex-ID

agm077609502

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

826.69

Å³

Cell a

4.5941

Cell b

7.9688

Cell c

22.5815

α angle

90.08

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K5Tl(BrCl2)2

10.00 · 41.7%

2.00 · 8.3%

4.00 · 16.7%

8.00 · 33.3%

Energy & Stability

Energy above hull

0.0116

eV/atom

Formation energy

-1.9270

eV/atom

Corrected total energy

-78.7246

Raw total energy

-78.7246

Electronic Structure

Indirect band gap

4.0823

Direct band gap

4.2250

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D5_89_spg12

Decomposition

KTlBr2 KCl

Computed at

2025-01-09 02:17:14

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: agm077609502).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm077609502
data_agm077609502
_cell_length_a     4.59410
_cell_length_b     7.96877
_cell_length_c     22.58146
_cell_angle_alpha  90.08343
_cell_angle_beta   90.00018
_cell_angle_gamma  90.00102
_cell_volume       826.68997
_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 0.24914 0.42654 0.91842 1.00000
  K2 K 0.24928 0.07477 0.58161 1.00000
  K3 K 0.75072 0.92523 0.41839 1.00000
  K4 K 0.75086 0.57346 0.08158 1.00000
  K5 K 0.74915 0.90772 0.92127 1.00000
  K6 K 0.74927 0.59344 0.57874 1.00000
  K7 K 0.25073 0.40656 0.42126 1.00000
  K8 K 0.25085 0.09228 0.07873 1.00000
  K9 K 0.74848 0.25131 0.75004 1.00000
  K10 K 0.25152 0.74869 0.24996 1.00000
  Tl1 Tl 0.24781 0.75127 0.74998 1.00000
  Tl2 Tl 0.75219 0.24873 0.25002 1.00000
  Br1 Br 0.24863 0.08583 0.83651 1.00000
  Br2 Br 0.24881 0.41614 0.66348 1.00000
  Br3 Br 0.75119 0.58386 0.33652 1.00000
  Br4 Br 0.75137 0.91417 0.16349 1.00000
  Cl1 Cl 0.74865 0.58161 0.83620 1.00000
  Cl2 Cl 0.74878 0.92041 0.66386 1.00000
  Cl3 Cl 0.25122 0.07959 0.33614 1.00000
  Cl4 Cl 0.25135 0.41839 0.16380 1.00000
  Cl5 Cl 0.24995 0.74849 0.00143 1.00000
  Cl6 Cl 0.24990 0.75168 0.49863 1.00000
  Cl7 Cl 0.75010 0.24832 0.50137 1.00000
  Cl8 Cl 0.75005 0.25151 0.99857 1.00000

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