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LiSm4F12

Alexandria ALEX

Alex-ID: agm099405337 · Space group: P1 (#1)

Basic Information

Formula
LiSm4F12
Alex-ID
agm099405337
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
257.84
ų
Cell a
4.4075
Å
Cell b
7.2889
Å
Cell c
8.1404
Å
α angle
89.69
°
β angle
80.53
°
γ angle
91.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSm4F12
Li
1.00 · 5.9%
Sm
4.00 · 23.5%
F
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1130
eV/atom
Formation energy
-4.1191
eV/atom
Corrected total energy
-107.8786
eV
Raw total energy
-107.8786
eV

Electronic Structure

Indirect band gap
0.3402
eV
Direct band gap
0.9111
eV
DOS at Fermi level
0.4085
Total magnetisation
1.0018
μB

Additional Information

Prototype ID

AB4C12_427_spg1

Decomposition

LiSmF4 SmF3 Sm

Computed at

2025-04-16 10:10:37

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: agm099405337).

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 agm099405337
data_agm099405337
_cell_length_a     4.40753
_cell_length_b     7.28887
_cell_length_c     8.14039
_cell_angle_alpha  89.68785
_cell_angle_beta   80.53104
_cell_angle_gamma  91.57247
_cell_volume       257.84354
_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 0.54353 0.20858 0.69231 1.00000
  Sm1 Sm 0.89485 0.99195 0.94975 1.00000
  Sm2 Sm 0.01988 0.51941 0.20614 1.00000
  Sm3 Sm 0.13409 0.01643 0.38872 1.00000
  Sm4 Sm 0.03014 0.55929 0.64708 1.00000
  F1 F 0.53723 0.48455 0.13975 1.00000
  F2 F 0.99101 0.67170 0.91900 1.00000
  F3 F 0.59795 0.08437 0.48399 1.00000
  F4 F 0.29664 0.70863 0.41021 1.00000
  F5 F 0.42908 0.01927 0.84970 1.00000
  F6 F 0.51248 0.47163 0.69245 1.00000
  F7 F 0.48961 0.00620 0.15934 1.00000
  F8 F 0.12509 0.33384 0.43789 1.00000
  F9 F 0.95200 0.25238 0.77249 1.00000
  F10 F 0.97788 0.88322 0.66088 1.00000
  F11 F 0.00739 0.20655 0.14561 1.00000
  F12 F 0.96115 0.83202 0.19471 1.00000
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