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K2GaHgF8

Alexandria ALEX

Alex-ID: agm062539952 · Space group: P-1 (#2)

Basic Information

Formula
K2GaHgF8
Alex-ID
agm062539952
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
225.82
ų
Cell a
5.6992
Å
Cell b
6.5562
Å
Cell c
6.7308
Å
α angle
77.14
°
β angle
77.38
°
γ angle
68.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2GaHgF8
K
2.00 · 16.7%
Ga
1.00 · 8.3%
Hg
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-2.5384
eV/atom
Corrected total energy
-47.4200
eV
Raw total energy
-47.4200
eV

Electronic Structure

Indirect band gap
0.2323
eV
Direct band gap
0.4610
eV
DOS at Fermi level
0.4989
Total magnetisation
0.9352
μB

Additional Information

Prototype ID

ABC2D8_486_spg2

Decomposition

KGaF4 KHgF4

Computed at

2025-01-02 10:41:24

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: agm062539952).

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 agm062539952
data_agm062539952
_cell_length_a     5.69923
_cell_length_b     6.55620
_cell_length_c     6.73083
_cell_angle_alpha  77.14053
_cell_angle_beta   77.37529
_cell_angle_gamma  68.71330
_cell_volume       225.82057
_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 0.37522 0.85860 0.83108 1.00000
  K2 K 0.62478 0.14140 0.16892 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  F1 F 0.22748 0.55419 0.14079 1.00000
  F2 F 0.18699 0.19865 0.03090 1.00000
  F3 F 0.79426 0.44794 0.28321 1.00000
  F4 F 0.77252 0.44581 0.85921 1.00000
  F5 F 0.81301 0.80135 0.96910 1.00000
  F6 F 0.20574 0.55206 0.71679 1.00000
  F7 F 0.24489 0.18145 0.51115 1.00000
  F8 F 0.75511 0.81855 0.48885 1.00000
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