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Na2HF4

Alexandria ALEX

Alex-ID: agm003446558 · Space group: P2_1/m (#11)

Basic Information

Formula
Na2HF4
Alex-ID
agm003446558
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
166.29
ų
Cell a
6.0381
Å
Cell b
4.1148
Å
Cell c
6.7598
Å
α angle
90.00
°
β angle
98.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2HF4
Na
4.00 · 28.6%
H
2.00 · 14.3%
F
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-2.3012
eV/atom
Corrected total energy
-55.3374
eV
Raw total energy
-55.3374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9846
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_1372_spg11

Decomposition

NaF3 NaHF2 NaF

Computed at

2022-02-17 17:26:34.499103

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: agm003446558).

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 agm003446558
data_agm003446558
_cell_length_a     6.03811
_cell_length_b     4.11480
_cell_length_c     6.75982
_cell_angle_alpha  90.00000
_cell_angle_beta   98.06572
_cell_angle_gamma  90.00000
_cell_volume       166.29077
_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 0.71617 0.75000 0.03680 1.00000
  Na2 Na 0.28383 0.25000 0.96320 1.00000
  Na3 Na 0.24297 0.25000 0.46695 1.00000
  Na4 Na 0.75703 0.75000 0.53305 1.00000
  H1 H 0.11209 0.75000 0.17767 1.00000
  H2 H 0.88791 0.25000 0.82233 1.00000
  F1 F 0.51920 0.49644 0.26921 1.00000
  F2 F 0.14695 0.75000 0.02105 1.00000
  F3 F 0.85305 0.25000 0.97895 1.00000
  F4 F 0.51920 0.00356 0.26921 1.00000
  F5 F 0.94480 0.25000 0.65957 1.00000
  F6 F 0.48080 0.99644 0.73079 1.00000
  F7 F 0.48080 0.50356 0.73079 1.00000
  F8 F 0.05520 0.75000 0.34043 1.00000
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