Navigation

HEAS Data Platform · Materials Science Database

Na2BeSnF6

Alexandria ALEX

Alex-ID: agm004956674 · Space group: P1 (#1)

Basic Information

Formula
Na2BeSnF6
Alex-ID
agm004956674
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
144.60
ų
Cell a
6.8309
Å
Cell b
5.9536
Å
Cell c
6.0540
Å
α angle
63.03
°
β angle
55.40
°
γ angle
45.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2BeSnF6
Na
2.00 · 20.0%
Be
1.00 · 10.0%
Sn
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-3.0398
eV/atom
Corrected total energy
-49.2882
eV
Raw total energy
-49.2882
eV

Electronic Structure

Indirect band gap
4.5106
eV
Direct band gap
4.9186
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_584_spg1

Decomposition

NaSn2F5 Na2BeF4 BeF2

Computed at

2023-01-10 08:05:31.778244

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: agm004956674).

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 agm004956674
data_agm004956674
_cell_length_a     6.83093
_cell_length_b     5.95355
_cell_length_c     6.05400
_cell_angle_alpha  63.03358
_cell_angle_beta   55.39559
_cell_angle_gamma  45.80535
_cell_volume       144.60217
_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 0.65048 0.50558 0.34102 1.00000
  Na2 Na 0.93182 0.02280 0.89796 1.00000
  Be1 Be 0.31778 0.37166 0.13701 1.00000
  Sn1 Sn 0.62934 0.86846 0.69961 1.00000
  F1 F 0.48902 0.32737 0.26188 1.00000
  F2 F 0.46074 0.02500 0.11264 1.00000
  F3 F 0.97309 0.57289 0.30078 1.00000
  F4 F 0.38086 0.54192 0.84270 1.00000
  F5 F 0.90777 0.99459 0.54967 1.00000
  F6 F 0.92070 0.43133 0.87192 1.00000
Get direct link