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Li2SmF4

Alexandria ALEX

Alex-ID: agm096328642 · Space group: P2/m (#10)

Basic Information

Formula
Li2SmF4
Alex-ID
agm096328642
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
90.24
ų
Cell a
5.0310
Å
Cell b
3.0580
Å
Cell c
5.8826
Å
α angle
90.00
°
β angle
94.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2SmF4
Li
2.00 · 28.6%
Sm
1.00 · 14.3%
F
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2390
eV/atom
Formation energy
-3.2870
eV/atom
Corrected total energy
-37.2422
eV
Raw total energy
-37.2422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
0.8983
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_234_spg8

Decomposition

LiSmF4 Sm LiF

Computed at

2025-04-10 20:58:26

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: agm096328642).

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 agm096328642
data_agm096328642
_cell_length_a     5.03096
_cell_length_b     3.05796
_cell_length_c     5.88259
_cell_angle_alpha  90.00000
_cell_angle_beta   94.33772
_cell_angle_gamma  90.00000
_cell_volume       90.24129
_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
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  F1 F 0.67055 0.50000 0.21345 1.00000
  F2 F 0.19178 0.00000 0.18512 1.00000
  F3 F 0.80822 0.00000 0.81488 1.00000
  F4 F 0.32945 0.50000 0.78655 1.00000
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