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Na3H2F4

Alexandria ALEX

Alex-ID: agm003340693 · Space group: C2/c (#15)

Basic Information

Formula
Na3H2F4
Alex-ID
agm003340693
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
281.25
ų
Cell a
6.3466
Å
Cell b
7.2329
Å
Cell c
7.2329
Å
α angle
85.41
°
β angle
67.21
°
γ angle
67.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3H2F4
Na
6.00 · 33.3%
H
4.00 · 22.2%
F
8.00 · 44.4%

Energy & Stability

Energy above hull
0.3060
eV/atom
Formation energy
-2.1386
eV/atom
Corrected total energy
-70.7326
eV
Raw total energy
-70.7326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_496_spg15

Decomposition

NaH5F2 NaHF2 NaF

Computed at

2022-02-04 11:06:38.476148

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: agm003340693).

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 agm003340693
data_agm003340693
_cell_length_a     6.34663
_cell_length_b     7.23294
_cell_length_c     7.23294
_cell_angle_alpha  85.40643
_cell_angle_beta   67.21072
_cell_angle_gamma  67.21072
_cell_volume       281.25382
_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 0.88790 0.95160 0.24697 1.00000
  Na2 Na 0.61210 0.75303 0.04840 1.00000
  Na3 Na 0.11210 0.04840 0.75303 1.00000
  Na4 Na 0.38790 0.24697 0.95160 1.00000
  Na5 Na 0.25000 0.54949 0.45051 1.00000
  Na6 Na 0.75000 0.45051 0.54949 1.00000
  H1 H 0.33558 0.15454 0.34953 1.00000
  H2 H 0.16442 0.65047 0.84546 1.00000
  H3 H 0.66442 0.84546 0.65047 1.00000
  H4 H 0.83558 0.34953 0.15454 1.00000
  F1 F 0.50215 0.06245 0.21166 1.00000
  F2 F 0.99785 0.78834 0.93755 1.00000
  F3 F 0.49785 0.93755 0.78834 1.00000
  F4 F 0.00215 0.21166 0.06245 1.00000
  F5 F 0.17136 0.25981 0.48859 1.00000
  F6 F 0.32864 0.51141 0.74019 1.00000
  F7 F 0.82864 0.74019 0.51141 1.00000
  F8 F 0.67136 0.48859 0.25981 1.00000
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