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Na3SbF6

Alexandria ALEX

Alex-ID: agm005287331 · Space group: P-1 (#2)

Basic Information

Formula
Na3SbF6
Alex-ID
agm005287331
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
171.96
ų
Cell a
6.7633
Å
Cell b
6.5393
Å
Cell c
7.8626
Å
α angle
144.86
°
β angle
77.97
°
γ angle
116.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3SbF6
Na
3.00 · 30.0%
Sb
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1596
eV/atom
Formation energy
-2.7508
eV/atom
Corrected total energy
-44.1112
eV
Raw total energy
-44.1112
eV

Electronic Structure

Indirect band gap
3.5645
eV
Direct band gap
3.7277
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_855_spg2

Decomposition

Na2SbF5 NaF

Computed at

2023-04-21 06:41:12.914510

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: agm005287331).

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 agm005287331
data_agm005287331
_cell_length_a     6.76330
_cell_length_b     6.53926
_cell_length_c     7.86255
_cell_angle_alpha  144.85661
_cell_angle_beta   77.96721
_cell_angle_gamma  116.07433
_cell_volume       171.96178
_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 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  F1 F 0.61947 0.54812 0.73954 1.00000
  F2 F 0.38053 0.45188 0.26046 1.00000
  F3 F 0.14569 0.94944 0.69377 1.00000
  F4 F 0.85431 0.05056 0.30623 1.00000
  F5 F 0.13639 0.67368 0.91795 1.00000
  F6 F 0.86361 0.32632 0.08205 1.00000
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