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Na6SrF8

Alexandria ALEX

Alex-ID: agm072139305 · Space group: R-3 (#148)

Basic Information

Formula
Na6SrF8
Alex-ID
agm072139305
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
217.98
ų
Cell a
6.1743
Å
Cell b
6.1743
Å
Cell c
6.1743
Å
α angle
101.79
°
β angle
101.79
°
γ angle
101.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6SrF8
Na
6.00 · 40.0%
Sr
1.00 · 6.7%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0948
eV/atom
Formation energy
-3.1187
eV/atom
Corrected total energy
-67.7492
eV
Raw total energy
-67.7492
eV

Electronic Structure

Indirect band gap
5.3985
eV
Direct band gap
5.3985
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2486
μB

Additional Information

Prototype ID

AB6C8_110_spg166

Decomposition

SrF2 NaF

Computed at

2024-10-06 02:37:16.533418

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: agm072139305).

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 agm072139305
data_agm072139305
_cell_length_a     6.17431
_cell_length_b     6.17431
_cell_length_c     6.17431
_cell_angle_alpha  101.79067
_cell_angle_beta   101.79067
_cell_angle_gamma  101.79067
_cell_volume       217.98488
_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 0.89025 0.68008 0.43245 1.00000
  Na2 Na 0.68008 0.43245 0.89025 1.00000
  Na3 Na 0.43245 0.89025 0.68008 1.00000
  Na4 Na 0.10975 0.31992 0.56755 1.00000
  Na5 Na 0.31992 0.56755 0.10975 1.00000
  Na6 Na 0.56755 0.10975 0.31992 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  F1 F 0.68858 0.68858 0.68858 1.00000
  F2 F 0.31142 0.31142 0.31142 1.00000
  F3 F 0.15430 0.68248 0.79252 1.00000
  F4 F 0.68248 0.79252 0.15430 1.00000
  F5 F 0.79252 0.15430 0.68248 1.00000
  F6 F 0.84570 0.31752 0.20748 1.00000
  F7 F 0.31752 0.20748 0.84570 1.00000
  F8 F 0.20748 0.84570 0.31752 1.00000
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