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Na2AlSnF8

Alexandria ALEX

Alex-ID: agm004909784 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Na2AlSnF8
Alex-ID
agm004909784
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
167.29
ų
Cell a
5.0351
Å
Cell b
5.0621
Å
Cell c
6.5688
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2AlSnF8
Na
2.00 · 16.7%
Al
1.00 · 8.3%
Sn
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1198
eV/atom
Formation energy
-3.1515
eV/atom
Corrected total energy
-59.5689
eV
Raw total energy
-59.5689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5132
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Na2SnF6 NaAlF4 SnF2

Computed at

2023-01-08 19:11:24.955799

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: agm004909784).

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 agm004909784
data_agm004909784
_cell_length_a     5.03510
_cell_length_b     5.06214
_cell_length_c     6.56876
_cell_angle_alpha  90.00017
_cell_angle_beta   89.99997
_cell_angle_gamma  92.29269
_cell_volume       167.29273
_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 0.50000 0.50000 0.77146 1.00000
  Na2 Na 0.50000 0.50000 0.22854 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  F1 F 0.17472 0.82692 0.21359 1.00000
  F2 F 0.74592 0.74553 0.00000 1.00000
  F3 F 0.82529 0.17309 0.21359 1.00000
  F4 F 0.82528 0.17308 0.78641 1.00000
  F5 F 0.25408 0.25447 1.00000 1.00000
  F6 F 0.17471 0.82691 0.78641 1.00000
  F7 F 0.70133 0.70226 0.50000 1.00000
  F8 F 0.29867 0.29774 0.50000 1.00000
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