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NaAlHgF6

Alexandria ALEX

Alex-ID: agm068617154 · Space group: P4_2nm (#102)

Basic Information

Formula
NaAlHgF6
Alex-ID
agm068617154
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
248.07
ų
Cell a
4.9951
Å
Cell b
4.9951
Å
Cell c
9.9425
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAlHgF6
Na
2.00 · 11.1%
Al
2.00 · 11.1%
Hg
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-2.9794
eV/atom
Corrected total energy
-81.5274
eV
Raw total energy
-81.5274
eV

Electronic Structure

Indirect band gap
3.0276
eV
Direct band gap
3.1434
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

HgF2 NaAlF4

Computed at

2024-12-21 10:45:39

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: agm068617154).

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 agm068617154
data_agm068617154
_cell_length_a     4.99506
_cell_length_b     4.99506
_cell_length_c     9.94248
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.07111
_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 0.49773 1.00000
  Na2 Na 0.00000 0.00000 0.99773 1.00000
  Al1 Al 0.50000 0.50000 0.83425 1.00000
  Al2 Al 0.00000 0.00000 0.33425 1.00000
  Hg1 Hg 0.50000 0.50000 0.17011 1.00000
  Hg2 Hg 0.00000 0.00000 0.67011 1.00000
  F1 F 0.17924 0.82076 0.46789 1.00000
  F2 F 0.82076 0.17924 0.46789 1.00000
  F3 F 0.32076 0.32076 0.96789 1.00000
  F4 F 0.67924 0.67924 0.96789 1.00000
  F5 F 0.17566 0.82434 0.19658 1.00000
  F6 F 0.82434 0.17566 0.19658 1.00000
  F7 F 0.32434 0.32434 0.69658 1.00000
  F8 F 0.67566 0.67566 0.69658 1.00000
  F9 F 0.76040 0.23960 0.83464 1.00000
  F10 F 0.23960 0.76040 0.83464 1.00000
  F11 F 0.73960 0.73960 0.33464 1.00000
  F12 F 0.26040 0.26040 0.33464 1.00000
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