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Na6SbF12

Alexandria ALEX

Alex-ID: agm003688694 · Space group: R-3 (#148)

Basic Information

Formula
Na6SbF12
Alex-ID
agm003688694
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
290.36
ų
Cell a
6.7139
Å
Cell b
6.7139
Å
Cell c
6.7139
Å
α angle
98.92
°
β angle
98.92
°
γ angle
98.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6SbF12
Na
6.00 · 31.6%
Sb
1.00 · 5.3%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-2.7553
eV/atom
Corrected total energy
-81.4332
eV
Raw total energy
-81.4332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2710
Total magnetisation
1.0594
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

NaF3 NaSbF6 NaF

Computed at

2022-04-12 21:26:53.439195

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: agm003688694).

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 agm003688694
data_agm003688694
_cell_length_a     6.71387
_cell_length_b     6.71387
_cell_length_c     6.71387
_cell_angle_alpha  98.91539
_cell_angle_beta   98.91539
_cell_angle_gamma  98.91539
_cell_volume       290.35658
_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 0.65035 0.84461 0.39910 1.00000
  Na2 Na 0.60090 0.34965 0.15539 1.00000
  Na3 Na 0.15539 0.60090 0.34965 1.00000
  Na4 Na 0.34965 0.15539 0.60090 1.00000
  Na5 Na 0.39910 0.65035 0.84461 1.00000
  Na6 Na 0.84461 0.39910 0.65035 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  F1 F 0.82985 0.58908 0.39750 1.00000
  F2 F 0.39750 0.82985 0.58908 1.00000
  F3 F 0.58908 0.39750 0.82985 1.00000
  F4 F 0.17015 0.41092 0.60250 1.00000
  F5 F 0.60250 0.17015 0.41092 1.00000
  F6 F 0.41092 0.60250 0.17015 1.00000
  F7 F 0.09059 0.97125 0.27823 1.00000
  F8 F 0.02875 0.72177 0.90941 1.00000
  F9 F 0.72177 0.90941 0.02875 1.00000
  F10 F 0.90941 0.02875 0.72177 1.00000
  F11 F 0.97125 0.27823 0.09059 1.00000
  F12 F 0.27823 0.09059 0.97125 1.00000
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