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NaSbF4

Alexandria ALEX

Alex-ID: agm002270610 · Space group: P-1 (#2)

Basic Information

Formula
NaSbF4
Alex-ID
agm002270610
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
191.55
ų
Cell a
5.6323
Å
Cell b
5.7168
Å
Cell c
7.4488
Å
α angle
115.26
°
β angle
116.27
°
γ angle
87.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSbF4
Sb
2.00 · 16.7%
F
8.00 · 66.7%
Na
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-2.8175
eV/atom
Corrected total energy
-56.0576
eV
Raw total energy
-56.0576
eV

Electronic Structure

Indirect band gap
4.5161
eV
Direct band gap
4.6636
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_59_spg2

Decomposition

NaSbF4

Computed at

2018-11-03 05:53:35

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: agm002270610).

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 agm002270610
data_agm002270610
_cell_length_a     5.63228
_cell_length_b     5.71683
_cell_length_c     7.44877
_cell_angle_alpha  115.26431
_cell_angle_beta   116.26915
_cell_angle_gamma  87.23749
_cell_volume       191.54990
_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
  Sb1 Sb 0.94236 0.57898 0.75146 1.00000
  Sb2 Sb 0.05766 0.42101 0.24854 1.00000
  F1 F 0.22978 0.92606 0.93739 1.00000
  F2 F 0.78820 0.55077 0.37078 1.00000
  F3 F 0.80230 0.17795 0.58264 1.00000
  F4 F 0.77125 0.50241 0.00485 1.00000
  F5 F 0.77022 0.07394 0.06260 1.00000
  F6 F 0.21180 0.44923 0.62922 1.00000
  F7 F 0.19770 0.82205 0.41736 1.00000
  F8 F 0.22874 0.49759 0.99515 1.00000
  Na1 Na 0.38378 0.12950 0.78511 1.00000
  Na2 Na 0.61622 0.87050 0.21489 1.00000
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