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NaHg2HF6

Alexandria ALEX

Alex-ID: agm008069747 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
NaHg2HF6
Alex-ID
agm008069747
Elements
4
Sites
20
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
308.31
ų
Cell a
4.6618
Å
Cell b
6.0145
Å
Cell c
10.9961
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHg2HF6
Na
2.00 · 10.0%
Hg
4.00 · 20.0%
H
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-1.9902
eV/atom
Corrected total energy
-67.4125
eV
Raw total energy
-67.4125
eV

Electronic Structure

Indirect band gap
1.8865
eV
Direct band gap
1.9101
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_297_spg14

Decomposition

HgF2 NaHF2

Computed at

2024-05-29 09:07:36.706353

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: agm008069747).

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 agm008069747
data_agm008069747
_cell_length_a     4.66178
_cell_length_b     6.01452
_cell_length_c     10.99612
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.31328
_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 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.18725 1.00000
  Hg2 Hg 0.00000 0.00000 0.31275 1.00000
  Hg3 Hg 0.00000 0.00000 0.68725 1.00000
  Hg4 Hg 0.50000 0.50000 0.81275 1.00000
  H1 H 0.00000 0.50000 0.00000 1.00000
  H2 H 0.50000 0.00000 0.50000 1.00000
  F1 F 0.79083 0.68249 0.66150 1.00000
  F2 F 0.79798 0.61237 0.00000 1.00000
  F3 F 0.79083 0.68249 0.33850 1.00000
  F4 F 0.29083 0.81751 0.16150 1.00000
  F5 F 0.29798 0.88763 0.50000 1.00000
  F6 F 0.29083 0.81751 0.83850 1.00000
  F7 F 0.70917 0.18249 0.16150 1.00000
  F8 F 0.70202 0.11237 0.50000 1.00000
  F9 F 0.70917 0.18249 0.83850 1.00000
  F10 F 0.20202 0.38763 0.00000 1.00000
  F11 F 0.20917 0.31751 0.66150 1.00000
  F12 F 0.20917 0.31751 0.33850 1.00000
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