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NaHg4F12

Alexandria ALEX

Alex-ID: agm078012011 · Space group: I4/m (#87)

Basic Information

Formula
NaHg4F12
Alex-ID
agm078012011
Elements
3
Sites
17
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
323.75
ų
Cell a
7.4834
Å
Cell b
7.4834
Å
Cell c
8.7761
Å
α angle
54.29
°
β angle
125.71
°
γ angle
111.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHg4F12
Na
1.00 · 5.9%
Hg
4.00 · 23.5%
F
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6863
eV/atom
Corrected total energy
-48.4767
eV
Raw total energy
-48.4767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.5345
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB4C12_76_spg229

Decomposition

HgF3 NaHgF4 HgF2

Computed at

2025-01-12 18:12:32

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: agm078012011).

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 agm078012011
data_agm078012011
_cell_length_a     7.48343
_cell_length_b     7.48343
_cell_length_c     8.77607
_cell_angle_alpha  54.29132
_cell_angle_beta   125.70868
_cell_angle_gamma  111.66095
_cell_volume       323.74511
_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
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.50000 0.00000 0.50000 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.50000 0.00000 0.00000 1.00000
  F1 F 0.09558 0.54759 0.29862 1.00000
  F2 F 0.90442 0.45241 0.70138 1.00000
  F3 F 0.54759 0.09558 0.70138 1.00000
  F4 F 0.45241 0.90442 0.29862 1.00000
  F5 F 0.77923 0.22077 0.47144 1.00000
  F6 F 0.22077 0.77923 0.52856 1.00000
  F7 F 0.19047 0.80953 0.91466 1.00000
  F8 F 0.80953 0.19047 0.08534 1.00000
  F9 F 0.34733 0.29795 0.75889 1.00000
  F10 F 0.65267 0.70205 0.24111 1.00000
  F11 F 0.29795 0.34733 0.24111 1.00000
  F12 F 0.70205 0.65267 0.75889 1.00000
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