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Na8HF4

Alexandria ALEX

Alex-ID: agm098092074 · Space group: Pm (#6)

Basic Information

Formula
Na8HF4
Alex-ID
agm098092074
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
235.10
ų
Cell a
3.3796
Å
Cell b
8.7094
Å
Cell c
9.9449
Å
α angle
126.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8HF4
Na
8.00 · 61.5%
H
1.00 · 7.7%
F
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0860
eV/atom
Formation energy
-1.7725
eV/atom
Corrected total energy
-42.5164
eV
Raw total energy
-42.5164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2072_spg6

Decomposition

NaH Na NaF

Computed at

2025-06-16 02:10:56

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: agm098092074).

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 agm098092074
data_agm098092074
_cell_length_a     3.37959
_cell_length_b     8.70940
_cell_length_c     9.94494
_cell_angle_alpha  126.56633
_cell_angle_beta   89.99912
_cell_angle_gamma  90.00465
_cell_volume       235.10406
_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 0.80765 0.88053 0.07523 1.00000
  Na2 Na 0.80784 0.37014 0.32462 1.00000
  Na3 Na 0.80759 0.40567 0.83244 1.00000
  Na4 Na 0.80794 0.88260 0.57403 1.00000
  Na5 Na 0.30777 0.13769 0.44383 1.00000
  Na6 Na 0.30774 0.66486 0.20760 1.00000
  Na7 Na 0.30771 0.63265 0.71257 1.00000
  Na8 Na 0.30782 0.10295 0.94192 1.00000
  H1 H 0.30746 0.12709 0.19958 1.00000
  F1 F 0.80770 0.86859 0.83530 1.00000
  F2 F 0.30749 0.64146 0.95434 1.00000
  F3 F 0.80750 0.38549 0.57875 1.00000
  F4 F 0.80779 0.90027 0.31979 1.00000
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