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LiSm4O8

Alexandria ALEX

Alex-ID: agm097742448 · Space group: P1 (#1)

Basic Information

Formula
LiSm4O8
Alex-ID
agm097742448
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
162.12
ų
Cell a
3.5031
Å
Cell b
7.5002
Å
Cell c
7.4485
Å
α angle
123.84
°
β angle
91.30
°
γ angle
92.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSm4O8
Li
1.00 · 7.7%
Sm
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1811
eV/atom
Formation energy
-3.1236
eV/atom
Corrected total energy
-101.0800
eV
Raw total energy
-95.4617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1202
eV
DOS at Fermi level
1.5010
Total magnetisation
0.9452
μB

Additional Information

Prototype ID

AB4C8_1756_spg8

Decomposition

SmO2 Li2O Sm2O3

Computed at

2025-06-16 14:34:16

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: agm097742448).

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 agm097742448
data_agm097742448
_cell_length_a     3.50313
_cell_length_b     7.50016
_cell_length_c     7.44848
_cell_angle_alpha  123.84313
_cell_angle_beta   91.29513
_cell_angle_gamma  92.55522
_cell_volume       162.11603
_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 0.29848 0.30056 0.15669 1.00000
  Sm1 Sm 0.73223 0.95538 0.97647 1.00000
  Sm2 Sm 0.29675 0.50330 0.98085 1.00000
  Sm3 Sm 0.80793 0.45652 0.50767 1.00000
  Sm4 Sm 0.19619 0.00108 0.49315 1.00000
  O1 O 0.80560 0.77665 0.15865 1.00000
  O2 O 0.80966 0.36956 0.13362 1.00000
  O3 O 0.76118 0.27581 0.67949 1.00000
  O4 O 0.66253 0.80137 0.55809 1.00000
  O5 O 0.26908 0.17956 0.30816 1.00000
  O6 O 0.36194 0.64504 0.40422 1.00000
  O7 O 0.28549 0.65301 0.78290 1.00000
  O8 O 0.21295 0.08215 0.86004 1.00000
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