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Li3Sm2LuSe6

Alexandria ALEX

Alex-ID: agm079106538 · Space group: C2/m (#12)

Basic Information

Formula
Li3Sm2LuSe6
Alex-ID
agm079106538
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.69
ų
Cell a
7.1075
Å
Cell b
7.1075
Å
Cell c
6.9249
Å
α angle
80.17
°
β angle
99.83
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Sm2LuSe6
Li
3.00 · 25.0%
Sm
2.00 · 16.7%
Lu
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-1.6729
eV/atom
Corrected total energy
-60.7279
eV
Raw total energy
-60.7279
eV

Electronic Structure

Indirect band gap
1.6079
eV
Direct band gap
2.0681
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

LiSmSe2 LiLuSe2

Computed at

2025-01-09 17:03:14

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: agm079106538).

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 agm079106538
data_agm079106538
_cell_length_a     7.10746
_cell_length_b     7.10746
_cell_length_c     6.92493
_cell_angle_alpha  80.16529
_cell_angle_beta   99.83471
_cell_angle_gamma  59.98918
_cell_volume       284.69055
_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 0.83582 0.83582 0.00000 1.00000
  Li2 Li 0.16418 0.16418 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.66687 0.66687 0.50000 1.00000
  Sm2 Sm 0.33313 0.33313 0.50000 1.00000
  Lu1 Lu 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.40824 0.91504 0.75504 1.00000
  Se2 Se 0.59176 0.08496 0.24496 1.00000
  Se3 Se 0.91504 0.40824 0.24496 1.00000
  Se4 Se 0.08496 0.59176 0.75504 1.00000
  Se5 Se 0.23911 0.76089 0.24709 1.00000
  Se6 Se 0.76089 0.23911 0.75291 1.00000
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