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KThAgBr6

Alexandria ALEX

Alex-ID: agm090161146 · Space group: C2 (#5)

Basic Information

Formula
KThAgBr6
Alex-ID
agm090161146
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
363.98
ų
Cell a
7.6722
Å
Cell b
7.6722
Å
Cell c
7.4966
Å
α angle
88.54
°
β angle
91.46
°
γ angle
55.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KThAgBr6
K
1.00 · 11.1%
Th
1.00 · 11.1%
Ag
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.4318
eV/atom
Corrected total energy
-34.2993
eV
Raw total energy
-34.2993
eV

Electronic Structure

Indirect band gap
3.2739
eV
Direct band gap
3.3359
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_101_spg1

Decomposition

K2ThBr6 ThBr4 AgBr

Computed at

2025-03-16 05:16:02

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: agm090161146).

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 agm090161146
data_agm090161146
_cell_length_a     7.67223
_cell_length_b     7.67223
_cell_length_c     7.49660
_cell_angle_alpha  88.53874
_cell_angle_beta   91.46126
_cell_angle_gamma  55.69826
_cell_volume       363.98384
_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 0.08196 0.08196 0.00000 1.00000
  Th1 Th 0.78446 0.78446 0.50000 1.00000
  Ag1 Ag 0.21335 0.21335 0.50000 1.00000
  Br1 Br 0.10985 0.73972 0.29940 1.00000
  Br2 Br 0.73972 0.10985 0.70060 1.00000
  Br3 Br 0.43641 0.82334 0.68355 1.00000
  Br4 Br 0.82334 0.43641 0.31645 1.00000
  Br5 Br 0.48325 0.08339 0.22705 1.00000
  Br6 Br 0.08339 0.48325 0.77295 1.00000
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