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LiSm5Se6

Alexandria ALEX

Alex-ID: agm036085775 · Space group: C2/m (#12)

Basic Information

Formula
LiSm5Se6
Alex-ID
agm036085775
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.85
ų
Cell a
9.2687
Å
Cell b
9.2687
Å
Cell c
8.2706
Å
α angle
77.17
°
β angle
102.83
°
γ angle
154.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSm5Se6
Li
1.00 · 8.3%
Sm
5.00 · 41.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.7804
eV/atom
Corrected total energy
-67.8397
eV
Raw total energy
-67.8397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
4.0787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

LiSm3Se4 SmSe

Computed at

2025-03-16 07:41:33

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: agm036085775).

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 agm036085775
data_agm036085775
_cell_length_a     9.26873
_cell_length_b     9.26873
_cell_length_c     8.27061
_cell_angle_alpha  77.17281
_cell_angle_beta   102.82719
_cell_angle_gamma  154.03970
_cell_volume       302.85006
_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 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.16586 0.83414 0.32980 1.00000
  Sm3 Sm 0.83414 0.16586 0.67020 1.00000
  Sm4 Sm 0.16695 0.83305 0.83768 1.00000
  Sm5 Sm 0.83305 0.16695 0.16232 1.00000
  Se1 Se 0.66247 0.33753 0.58038 1.00000
  Se2 Se 0.33426 0.66574 0.91578 1.00000
  Se3 Se 0.33753 0.66247 0.41962 1.00000
  Se4 Se 0.99959 0.00041 0.25997 1.00000
  Se5 Se 0.00041 0.99959 0.74003 1.00000
  Se6 Se 0.66574 0.33426 0.08422 1.00000
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