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Li2SmUF8

Alexandria ALEX

Alex-ID: agm002284293 · Space group: C2 (#5)

Basic Information

Formula
Li2SmUF8
Alex-ID
agm002284293
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
163.10
ų
Cell a
5.3617
Å
Cell b
5.3333
Å
Cell c
6.8465
Å
α angle
113.00
°
β angle
113.12
°
γ angle
89.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2SmUF8
Li
2.00 · 16.7%
U
1.00 · 8.3%
Sm
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-3.7964
eV/atom
Corrected total energy
-76.7610
eV
Raw total energy
-76.7610
eV

Electronic Structure

Indirect band gap
0.4726
eV
Direct band gap
0.4879
eV
DOS at Fermi level
0.3475
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

U4F15 LiF LiSmF4 U

Computed at

2019-01-04 17:54:05

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: agm002284293).

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 agm002284293
data_agm002284293
_cell_length_a     5.36171
_cell_length_b     5.33327
_cell_length_c     6.84645
_cell_angle_alpha  113.00261
_cell_angle_beta   113.12277
_cell_angle_gamma  89.82191
_cell_volume       163.09834
_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 0.25206 0.75211 0.50421 1.00000
  Li2 Li 0.49722 0.49708 0.99438 1.00000
  U1 U 0.74751 0.24751 0.49510 1.00000
  Sm1 Sm 0.99927 0.99926 0.99852 1.00000
  F1 F 0.61066 0.98993 0.66824 1.00000
  F2 F 0.14530 0.25651 0.84543 1.00000
  F3 F 0.01506 0.94478 0.33518 1.00000
  F4 F 0.32025 0.39049 0.33515 1.00000
  F5 F 0.05749 0.67819 0.66820 1.00000
  F6 F 0.74206 0.30128 0.15515 1.00000
  F7 F 0.70005 0.58901 0.84547 1.00000
  F8 F 0.41311 0.85394 0.15498 1.00000
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