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K2Zn2HgBr6

Alexandria ALEX

Alex-ID: agm004575263 · Space group: P-1 (#2)

Basic Information

Formula
K2Zn2HgBr6
Alex-ID
agm004575263
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
443.59
ų
Cell a
9.0069
Å
Cell b
8.1339
Å
Cell c
8.5062
Å
α angle
107.43
°
β angle
105.20
°
γ angle
48.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Zn2HgBr6
K
2.00 · 18.2%
Zn
2.00 · 18.2%
Hg
1.00 · 9.1%
Br
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-1.1009
eV/atom
Corrected total energy
-27.2689
eV
Raw total energy
-27.2689
eV

Electronic Structure

Indirect band gap
3.4957
eV
Direct band gap
3.5494
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_661_spg2

Decomposition

K2ZnBr4 ZnBr2 Hg

Computed at

2022-06-24 04:54:09.876317

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: agm004575263).

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 agm004575263
data_agm004575263
_cell_length_a     9.00691
_cell_length_b     8.13386
_cell_length_c     8.50621
_cell_angle_alpha  107.43049
_cell_angle_beta   105.19918
_cell_angle_gamma  48.50911
_cell_volume       443.58610
_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 0.76927 0.47401 0.73638 1.00000
  K2 K 0.23073 0.52599 0.26362 1.00000
  Zn1 Zn 0.12234 0.77997 0.84687 1.00000
  Zn2 Zn 0.87766 0.22003 0.15313 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.23761 0.87840 0.13658 1.00000
  Br2 Br 0.83877 0.54313 0.16390 1.00000
  Br3 Br 0.26667 0.78433 0.65058 1.00000
  Br4 Br 0.16123 0.45687 0.83610 1.00000
  Br5 Br 0.73333 0.21567 0.34942 1.00000
  Br6 Br 0.76239 0.12160 0.86342 1.00000
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