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Na2ScF6

Alexandria ALEX

Alex-ID: agm005649384 · Space group: C2/m (#12)

Basic Information

Formula
Na2ScF6
Alex-ID
agm005649384
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.50
ų
Cell a
3.8317
Å
Cell b
3.7663
Å
Cell c
9.8419
Å
α angle
95.84
°
β angle
78.78
°
γ angle
59.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2ScF6
Na
2.00 · 22.2%
Sc
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-3.2526
eV/atom
Corrected total energy
-46.7664
eV
Raw total energy
-46.7664
eV

Electronic Structure

Indirect band gap
1.3629
eV
Direct band gap
1.4435
eV
DOS at Fermi level
-0.0008
Total magnetisation
1.0308
μB

Additional Information

Prototype ID

AB2C6_156_spg164

Decomposition

NaF3 Na3ScF6 ScF3

Computed at

2023-07-07 04:05:25.066606

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: agm005649384).

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 agm005649384
data_agm005649384
_cell_length_a     3.83165
_cell_length_b     3.76632
_cell_length_c     9.84186
_cell_angle_alpha  95.84050
_cell_angle_beta   78.77508
_cell_angle_gamma  59.42452
_cell_volume       116.50384
_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 0.88057 0.41111 0.82775 1.00000
  Na2 Na 0.11943 0.58889 0.17225 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  F1 F 0.45503 0.16434 0.92559 1.00000
  F2 F 0.54497 0.83566 0.07441 1.00000
  F3 F 0.67788 0.35778 0.28646 1.00000
  F4 F 0.12561 0.19934 0.54944 1.00000
  F5 F 0.32212 0.64222 0.71354 1.00000
  F6 F 0.87439 0.80066 0.45056 1.00000
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