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Na3ScF6

Alexandria ALEX

Alex-ID: agm005962268 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Na3ScF6
Alex-ID
agm005962268
Elements
3
Sites
20
Space group
R-3c (#167)
Crystal system
trigonal
Volume
304.70
ų
Cell a
6.7307
Å
Cell b
6.7307
Å
Cell c
6.7307
Å
α angle
91.23
°
β angle
91.23
°
γ angle
91.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3ScF6
Na
6.00 · 30.0%
Sc
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-3.5177
eV/atom
Corrected total energy
-107.9783
eV
Raw total energy
-107.9783
eV

Electronic Structure

Indirect band gap
6.4088
eV
Direct band gap
6.4884
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1772
μB

Additional Information

Prototype ID

AB3C6_65_spg9

Decomposition

Na3ScF6

Computed at

2023-09-15 02:28:28

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: agm005962268).

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 agm005962268
data_agm005962268
_cell_length_a     6.73069
_cell_length_b     6.73069
_cell_length_c     6.73069
_cell_angle_alpha  91.23486
_cell_angle_beta   91.23486
_cell_angle_gamma  91.23485
_cell_volume       304.69995
_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 0.43857 0.06143 0.75000 1.00000
  Na2 Na 0.06143 0.75000 0.43857 1.00000
  Na3 Na 0.75000 0.43857 0.06143 1.00000
  Na4 Na 0.93857 0.25000 0.56143 1.00000
  Na5 Na 0.25000 0.56143 0.93857 1.00000
  Na6 Na 0.56143 0.93857 0.25000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  F1 F 0.95887 0.70579 0.05346 1.00000
  F2 F 0.70579 0.05346 0.95887 1.00000
  F3 F 0.05346 0.95887 0.70579 1.00000
  F4 F 0.45887 0.55346 0.20579 1.00000
  F5 F 0.55346 0.20579 0.45887 1.00000
  F6 F 0.20579 0.45887 0.55346 1.00000
  F7 F 0.04113 0.29421 0.94654 1.00000
  F8 F 0.29421 0.94654 0.04113 1.00000
  F9 F 0.94654 0.04113 0.29421 1.00000
  F10 F 0.54113 0.44654 0.79421 1.00000
  F11 F 0.44654 0.79421 0.54113 1.00000
  F12 F 0.79421 0.54113 0.44654 1.00000
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