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Na5Sc2F12

Alexandria ALEX

Alex-ID: agm005672060 · Space group: C2/m (#12)

Basic Information

Formula
Na5Sc2F12
Alex-ID
agm005672060
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.30
ų
Cell a
6.4242
Å
Cell b
6.6475
Å
Cell c
7.8513
Å
α angle
100.35
°
β angle
90.00
°
γ angle
118.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Sc2F12
Na
5.00 · 26.3%
Sc
2.00 · 10.5%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
-3.3474
eV/atom
Corrected total energy
-99.9061
eV
Raw total energy
-99.9061
eV

Electronic Structure

Indirect band gap
0.0226
eV
Direct band gap
0.0226
eV
DOS at Fermi level
4.7800
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

A2B5C12_99_spg12

Decomposition

NaF3 Na3ScF6 ScF3

Computed at

2023-06-23 07:00:21.073961

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: agm005672060).

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 agm005672060
data_agm005672060
_cell_length_a     6.42417
_cell_length_b     6.64753
_cell_length_c     7.85134
_cell_angle_alpha  100.35179
_cell_angle_beta   90.00000
_cell_angle_gamma  118.89460
_cell_volume       287.30050
_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 0.29295 0.58589 0.64779 1.00000
  Na2 Na 0.29142 0.58285 0.25727 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.70858 0.41715 0.74273 1.00000
  Na5 Na 0.70705 0.41411 0.35221 1.00000
  Sc1 Sc 0.75283 1.00000 0.00000 1.00000
  Sc2 Sc 0.24717 0.00000 1.00000 1.00000
  F1 F 0.96510 0.93020 0.15171 1.00000
  F2 F 0.08999 0.67378 0.86854 1.00000
  F3 F 0.58378 0.67378 0.86854 1.00000
  F4 F 0.10239 0.70655 0.46639 1.00000
  F5 F 0.60417 0.70655 0.46639 1.00000
  F6 F 0.53690 0.07381 0.85144 1.00000
  F7 F 0.46310 0.92619 0.14856 1.00000
  F8 F 0.89761 0.29345 0.53361 1.00000
  F9 F 0.39583 0.29345 0.53361 1.00000
  F10 F 0.91001 0.32622 0.13146 1.00000
  F11 F 0.41622 0.32622 0.13146 1.00000
  F12 F 0.03490 0.06980 0.84829 1.00000
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