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Na5H2F3

Alexandria ALEX

Alex-ID: agm006357985 · Space group: C2/m (#12)

Basic Information

Formula
Na5H2F3
Alex-ID
agm006357985
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.69
ų
Cell a
6.2503
Å
Cell b
6.2503
Å
Cell c
8.7001
Å
α angle
55.50
°
β angle
55.50
°
γ angle
31.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5H2F3
Na
5.00 · 50.0%
H
2.00 · 20.0%
F
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-1.8204
eV/atom
Corrected total energy
-35.5402
eV
Raw total energy
-35.5402
eV

Electronic Structure

Indirect band gap
3.8711
eV
Direct band gap
4.5493
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_178_spg12

Decomposition

NaH NaF

Computed at

2024-01-28 21:52:01.894097

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: agm006357985).

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 agm006357985
data_agm006357985
_cell_length_a     6.25030
_cell_length_b     6.25030
_cell_length_c     8.70011
_cell_angle_alpha  55.50426
_cell_angle_beta   55.50426
_cell_angle_gamma  31.52545
_cell_volume       143.68595
_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
  Na2 Na 0.90470 0.90470 0.41447 1.00000
  Na3 Na 0.09530 0.09530 0.58553 1.00000
  Na4 Na 0.30247 0.30247 0.80891 1.00000
  Na5 Na 0.69753 0.69753 0.19109 1.00000
  H1 H 0.68024 0.68024 0.72395 1.00000
  H2 H 0.31976 0.31976 0.27605 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
  F2 F 0.88802 0.88802 0.87637 1.00000
  F3 F 0.11198 0.11198 0.12363 1.00000
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