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KNa2HgF5

Alexandria ALEX

Alex-ID: agm005178155 · Space group: Immm (#71)

Basic Information

Formula
KNa2HgF5
Alex-ID
agm005178155
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
159.97
ų
Cell a
4.5231
Å
Cell b
6.1440
Å
Cell c
6.9058
Å
α angle
116.41
°
β angle
109.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa2HgF5
K
1.00 · 11.1%
Na
2.00 · 22.2%
Hg
1.00 · 11.1%
F
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
-2.4624
eV/atom
Corrected total energy
-33.3658
eV
Raw total energy
-33.3658
eV

Electronic Structure

Indirect band gap
2.3340
eV
Direct band gap
2.5486
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_365_spg71

Decomposition

KHgF3 NaF

Computed at

2023-01-20 13:34:27.425154

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: agm005178155).

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 agm005178155
data_agm005178155
_cell_length_a     4.52305
_cell_length_b     6.14402
_cell_length_c     6.90581
_cell_angle_alpha  116.41340
_cell_angle_beta   109.11601
_cell_angle_gamma  90.00000
_cell_volume       159.97438
_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 0.00000 0.50000 0.00000 1.00000
  Na1 Na 0.21314 0.21314 0.42629 1.00000
  Na2 Na 0.78686 0.78686 0.57371 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  F1 F 0.64802 0.89719 0.29603 1.00000
  F2 F 0.35198 0.10281 0.70397 1.00000
  F3 F 0.35198 0.60116 0.70397 1.00000
  F4 F 0.64802 0.39884 0.29603 1.00000
  F5 F 0.00000 0.00000 0.00000 1.00000
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