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K2FeHgBr6

Alexandria ALEX

Alex-ID: agm004956321 · Space group: R-3 (#148)

Basic Information

Formula
K2FeHgBr6
Alex-ID
agm004956321
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
316.35
ų
Cell a
7.7578
Å
Cell b
7.7538
Å
Cell c
7.5494
Å
α angle
59.03
°
β angle
59.14
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2FeHgBr6
K
2.00 · 20.0%
Fe
1.00 · 10.0%
Hg
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-0.9120
eV/atom
Corrected total energy
-30.1856
eV
Raw total energy
-30.1856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
3.6645
Total magnetisation
4.0397
μB

Additional Information

Prototype ID

ABC2D6_468_spg2

Decomposition

KFeBr4 KBr HgBr

Computed at

2022-07-23 21:07:11.811715

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: agm004956321).

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 agm004956321
data_agm004956321
_cell_length_a     7.75777
_cell_length_b     7.75378
_cell_length_c     7.54938
_cell_angle_alpha  59.02791
_cell_angle_beta   59.14119
_cell_angle_gamma  59.89594
_cell_volume       316.34654
_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 0.55689 0.55708 0.32982 1.00000
  K2 K 0.07518 0.07504 0.77386 1.00000
  Fe1 Fe 0.31612 0.31612 0.05151 1.00000
  Hg1 Hg 0.81613 0.81610 0.55170 1.00000
  Br1 Br 0.54225 0.15571 0.29599 1.00000
  Br2 Br 0.15523 0.00787 0.29590 1.00000
  Br3 Br 0.00691 0.54412 0.29356 1.00000
  Br4 Br 0.47714 0.62451 0.80688 1.00000
  Br5 Br 0.62546 0.08842 0.80918 1.00000
  Br6 Br 0.09029 0.47664 0.80679 1.00000
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