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K2NiHgF6

Alexandria ALEX

Alex-ID: agm056501883 · Space group: P2_1/c (#14)

Basic Information

Formula
K2NiHgF6
Alex-ID
agm056501883
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
315.06
ų
Cell a
6.0473
Å
Cell b
6.0742
Å
Cell c
10.4728
Å
α angle
90.00
°
β angle
125.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NiHgF6
K
4.00 · 20.0%
Ni
2.00 · 10.0%
Hg
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-2.3860
eV/atom
Corrected total energy
-81.4641
eV
Raw total energy
-77.1361
eV

Electronic Structure

Indirect band gap
2.1554
eV
Direct band gap
2.1554
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

KNiF3 KHgF3

Computed at

2024-12-10 18:53:19

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: agm056501883).

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 agm056501883
data_agm056501883
_cell_length_a     6.04734
_cell_length_b     6.07420
_cell_length_c     10.47276
_cell_angle_alpha  90.00000
_cell_angle_beta   125.01689
_cell_angle_gamma  90.00000
_cell_volume       315.05725
_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 0.74342 0.96834 0.24912 1.00000
  K2 K 0.74342 0.53166 0.74912 1.00000
  K3 K 0.25658 0.03166 0.75088 1.00000
  K4 K 0.25658 0.46834 0.25088 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  F1 F 0.26382 0.69698 0.03285 1.00000
  F2 F 0.26382 0.80302 0.53285 1.00000
  F3 F 0.73618 0.30302 0.96715 1.00000
  F4 F 0.73618 0.19698 0.46715 1.00000
  F5 F 0.65901 0.72999 0.46495 1.00000
  F6 F 0.65901 0.77001 0.96495 1.00000
  F7 F 0.34099 0.27001 0.53505 1.00000
  F8 F 0.34099 0.22999 0.03505 1.00000
  F9 F 0.79733 0.51533 0.23245 1.00000
  F10 F 0.79733 0.98467 0.73245 1.00000
  F11 F 0.20267 0.48467 0.76755 1.00000
  F12 F 0.20267 0.01533 0.26755 1.00000
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