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NaHgF4

Alexandria ALEX

Alex-ID: agm005756492 · Space group: C2/m (#12)

Basic Information

Formula
NaHgF4
Alex-ID
agm005756492
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.57
ų
Cell a
6.4143
Å
Cell b
6.4143
Å
Cell c
6.5994
Å
α angle
85.21
°
β angle
85.21
°
γ angle
41.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHgF4
Na
2.00 · 16.7%
Hg
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-1.9831
eV/atom
Corrected total energy
-38.5212
eV
Raw total energy
-38.5212
eV

Electronic Structure

Indirect band gap
0.3741
eV
Direct band gap
0.4333
eV
DOS at Fermi level
0.5019
Total magnetisation
2.0311
μB

Additional Information

Prototype ID

ABC4_1450_spg12

Decomposition

NaHgF4

Computed at

2023-07-28 07:36:23.987291

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: agm005756492).

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 agm005756492
data_agm005756492
_cell_length_a     6.41431
_cell_length_b     6.41431
_cell_length_c     6.59942
_cell_angle_alpha  85.21130
_cell_angle_beta   85.21130
_cell_angle_gamma  41.89049
_cell_volume       180.57205
_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 0.24998 0.75002 0.75000 1.00000
  Hg2 Hg 0.75002 0.24998 0.25000 1.00000
  F1 F 0.57479 0.07468 0.32399 1.00000
  F2 F 0.19769 0.69767 0.44880 1.00000
  F3 F 0.80231 0.30233 0.55120 1.00000
  F4 F 0.07468 0.57479 0.82399 1.00000
  F5 F 0.92532 0.42521 0.17601 1.00000
  F6 F 0.30233 0.80231 0.05120 1.00000
  F7 F 0.69767 0.19769 0.94880 1.00000
  F8 F 0.42521 0.92532 0.67601 1.00000
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