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Li2ScF9

Alexandria ALEX

Alex-ID: agm101428372 · Space group: P1 (#1)

Basic Information

Formula
Li2ScF9
Alex-ID
agm101428372
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
166.58
ų
Cell a
3.2146
Å
Cell b
7.0492
Å
Cell c
7.9869
Å
α angle
67.29
°
β angle
93.71
°
γ angle
90.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ScF9
Li
2.00 · 16.7%
Sc
1.00 · 8.3%
F
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1055
eV/atom
Formation energy
-2.5259
eV/atom
Corrected total energy
-53.2548
eV
Raw total energy
-53.2548
eV

Electronic Structure

Indirect band gap
0.7372
eV
Direct band gap
0.7372
eV
DOS at Fermi level
-0.2757
Total magnetisation
2.0437
μB

Additional Information

Prototype ID

AB2C9_495_spg1

Decomposition

LiF3 ScF3

Computed at

2025-05-19 23:32:35

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: agm101428372).

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 agm101428372
data_agm101428372
_cell_length_a     3.21461
_cell_length_b     7.04923
_cell_length_c     7.98692
_cell_angle_alpha  67.28872
_cell_angle_beta   93.71097
_cell_angle_gamma  90.47294
_cell_volume       166.57700
_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
  Li1 Li 0.71517 0.38396 0.13722 1.00000
  Li2 Li 0.12288 0.77032 0.64625 1.00000
  Sc1 Sc 0.20278 0.99905 0.03225 1.00000
  F1 F 0.93931 0.31237 0.40666 1.00000
  F2 F 0.79561 0.44082 0.50397 1.00000
  F3 F 0.19925 0.54695 0.01820 1.00000
  F4 F 0.72281 0.83063 0.17096 1.00000
  F5 F 0.62476 0.60144 0.66043 1.00000
  F6 F 0.16999 0.85204 0.85475 1.00000
  F7 F 0.68218 0.16615 0.89127 1.00000
  F8 F 0.60212 0.90188 0.51415 1.00000
  F9 F 0.22316 0.19440 0.16390 1.00000
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