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LiScF5

Alexandria ALEX

Alex-ID: agm005807545 · Space group: C2/m (#12)

Basic Information

Formula
LiScF5
Alex-ID
agm005807545
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
92.78
ų
Cell a
3.4908
Å
Cell b
5.7191
Å
Cell c
5.7191
Å
α angle
74.06
°
β angle
64.74
°
γ angle
64.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiScF5
Li
1.00 · 14.3%
Sc
1.00 · 14.3%
F
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1657
eV/atom
Formation energy
-3.2670
eV/atom
Corrected total energy
-38.2168
eV
Raw total energy
-38.2168
eV

Electronic Structure

Indirect band gap
0.6161
eV
Direct band gap
0.6566
eV
DOS at Fermi level
-0.1538
Total magnetisation
1.0779
μB

Additional Information

Prototype ID

ABC5_522_spg71

Decomposition

LiF3 ScF3 LiF

Computed at

2023-07-14 08:18:35.001212

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: agm005807545).

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 agm005807545
data_agm005807545
_cell_length_a     3.49078
_cell_length_b     5.71910
_cell_length_c     5.71910
_cell_angle_alpha  74.06449
_cell_angle_beta   64.73718
_cell_angle_gamma  64.73718
_cell_volume       92.78320
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  F1 F 0.83246 0.24271 0.24271 1.00000
  F2 F 1.00000 0.32208 0.67792 1.00000
  F3 F 0.50000 0.00000 0.00000 1.00000
  F4 F 0.00000 0.67792 0.32208 1.00000
  F5 F 0.16754 0.75729 0.75729 1.00000
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