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Li3Ac2ScF12

Alexandria ALEX

Alex-ID: agm004497709 · Space group: R-3m (#166)

Basic Information

Formula
Li3Ac2ScF12
Alex-ID
agm004497709
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
273.51
ų
Cell a
7.1013
Å
Cell b
7.1013
Å
Cell c
7.1013
Å
α angle
63.63
°
β angle
63.63
°
γ angle
63.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ac2ScF12
Li
3.00 · 16.7%
Ac
2.00 · 11.1%
Sc
1.00 · 5.6%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2555
eV/atom
Formation energy
-3.7959
eV/atom
Corrected total energy
-105.6627
eV
Raw total energy
-105.6627
eV

Electronic Structure

Indirect band gap
5.4575
eV
Direct band gap
5.4575
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_126_spg166

Decomposition

AcF3 LiF ScF3

Computed at

2022-06-20 05:16:31.098020

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: agm004497709).

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 agm004497709
data_agm004497709
_cell_length_a     7.10126
_cell_length_b     7.10126
_cell_length_c     7.10126
_cell_angle_alpha  63.62812
_cell_angle_beta   63.62812
_cell_angle_gamma  63.62812
_cell_volume       273.51025
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Ac1 Ac 0.65835 0.65835 0.65835 1.00000
  Ac2 Ac 0.34165 0.34165 0.34165 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  F1 F 0.42120 0.42120 0.90250 1.00000
  F2 F 0.93829 0.93829 0.32044 1.00000
  F3 F 0.32044 0.93829 0.93829 1.00000
  F4 F 0.90250 0.42120 0.42120 1.00000
  F5 F 0.93829 0.32044 0.93829 1.00000
  F6 F 0.42120 0.90250 0.42120 1.00000
  F7 F 0.57880 0.57880 0.09750 1.00000
  F8 F 0.06171 0.06171 0.67956 1.00000
  F9 F 0.67956 0.06171 0.06171 1.00000
  F10 F 0.09750 0.57880 0.57880 1.00000
  F11 F 0.06171 0.67956 0.06171 1.00000
  F12 F 0.57880 0.09750 0.57880 1.00000
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