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NaH6F8

Alexandria ALEX

Alex-ID: agm072858992 · Space group: P-1 (#2)

Basic Information

Formula
NaH6F8
Alex-ID
agm072858992
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
184.79
ų
Cell a
5.5581
Å
Cell b
6.2745
Å
Cell c
5.5020
Å
α angle
88.39
°
β angle
78.90
°
γ angle
100.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaH6F8
Na
1.00 · 6.7%
H
6.00 · 40.0%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-1.9113
eV/atom
Corrected total energy
-60.7918
eV
Raw total energy
-60.7918
eV

Electronic Structure

Indirect band gap
1.6316
eV
Direct band gap
1.6531
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0013
μB

Additional Information

Prototype ID

AB6C8_955_spg2

Decomposition

Na2H5F7 NaF7 HF

Computed at

2024-10-06 11:08:05.411328

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: agm072858992).

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 agm072858992
data_agm072858992
_cell_length_a     5.55814
_cell_length_b     6.27452
_cell_length_c     5.50201
_cell_angle_alpha  88.39486
_cell_angle_beta   78.89944
_cell_angle_gamma  100.41934
_cell_volume       184.79286
_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 0.00000 0.00000 1.00000
  H1 H 0.07165 0.74372 0.55806 1.00000
  H2 H 0.52173 0.72442 0.04605 1.00000
  H3 H 0.27532 0.70066 0.77873 1.00000
  H4 H 0.92835 0.25628 0.44194 1.00000
  H5 H 0.47827 0.27558 0.95395 1.00000
  H6 H 0.72468 0.29934 0.22127 1.00000
  F1 F 0.89932 0.87479 0.60628 1.00000
  F2 F 0.10068 0.12521 0.39372 1.00000
  F3 F 0.29429 0.76172 0.94551 1.00000
  F4 F 0.20988 0.65552 0.55573 1.00000
  F5 F 0.67485 0.71354 0.10258 1.00000
  F6 F 0.70571 0.23828 0.05449 1.00000
  F7 F 0.79012 0.34448 0.44427 1.00000
  F8 F 0.32515 0.28646 0.89742 1.00000
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