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Li3SmGa8

Alexandria ALEX

Alex-ID: agm078987360 · Space group: Fmm2 (#42)

Basic Information

Formula
Li3SmGa8
Alex-ID
agm078987360
Elements
3
Sites
12
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
226.60
ų
Cell a
8.6945
Å
Cell b
8.2299
Å
Cell c
5.5928
Å
α angle
75.26
°
β angle
66.27
°
γ angle
38.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3SmGa8
Li
3.00 · 25.0%
Sm
1.00 · 8.3%
Ga
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.3512
eV/atom
Corrected total energy
-38.9137
eV
Raw total energy
-38.9137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
3.6747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_370_spg8

Decomposition

Li2Ga3 Li2Ga7 LiSmGa4

Computed at

2025-03-16 06:46:08

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: agm078987360).

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 agm078987360
data_agm078987360
_cell_length_a     8.69451
_cell_length_b     8.22988
_cell_length_c     5.59282
_cell_angle_alpha  75.26391
_cell_angle_beta   66.26641
_cell_angle_gamma  38.46967
_cell_volume       226.60400
_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 0.46285 0.99389 0.00611 1.00000
  Li2 Li 0.00611 0.53715 0.46285 1.00000
  Li3 Li 0.45257 0.54743 0.45257 1.00000
  Sm1 Sm 0.03044 0.96956 0.03044 1.00000
  Ga1 Ga 0.46821 0.35653 0.04667 1.00000
  Ga2 Ga 0.64347 0.53179 0.87141 1.00000
  Ga3 Ga 0.04667 0.12859 0.46821 1.00000
  Ga4 Ga 0.87141 0.95333 0.64347 1.00000
  Ga5 Ga 0.13977 0.52251 0.86682 1.00000
  Ga6 Ga 0.86682 0.47091 0.13977 1.00000
  Ga7 Ga 0.52909 0.13318 0.47749 1.00000
  Ga8 Ga 0.47749 0.86023 0.52909 1.00000
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