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ScAl2F6

Alexandria ALEX

Alex-ID: agm002270670 · Space group: P-1 (#2)

Basic Information

Formula
ScAl2F6
Alex-ID
agm002270670
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
141.19
ų
Cell a
5.2842
Å
Cell b
7.6054
Å
Cell c
4.8835
Å
α angle
132.99
°
β angle
89.91
°
γ angle
82.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScAl2F6
Sc
1.00 · 11.1%
Al
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3190
eV/atom
Formation energy
-3.3359
eV/atom
Corrected total energy
-52.3691
eV
Raw total energy
-52.3691
eV

Electronic Structure

Indirect band gap
0.1274
eV
Direct band gap
0.5116
eV
DOS at Fermi level
2.6468
Total magnetisation
0.9947
μB

Additional Information

Prototype ID

AB2C6_339_spg2

Decomposition

ScAlF6 AlF3 ScAl3

Computed at

2018-12-30 08:03:07

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: agm002270670).

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 agm002270670
data_agm002270670
_cell_length_a     5.28423
_cell_length_b     7.60536
_cell_length_c     4.88347
_cell_angle_alpha  132.99431
_cell_angle_beta   89.90639
_cell_angle_gamma  82.47698
_cell_volume       141.18961
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50245 0.35931 0.64415 1.00000
  Al2 Al 0.49755 0.64069 0.35585 1.00000
  F1 F 0.23789 0.22267 0.40793 1.00000
  F2 F 0.27520 0.91692 0.57582 1.00000
  F3 F 0.31261 0.65395 0.69307 1.00000
  F4 F 0.76211 0.77733 0.59207 1.00000
  F5 F 0.72480 0.08308 0.42418 1.00000
  F6 F 0.68739 0.34605 0.30693 1.00000
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