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LiLaSm

Alexandria ALEX

Alex-ID: agm005692899 · Space group: P-3m1 (#164)

Basic Information

Formula
LiLaSm
Alex-ID
agm005692899
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
164.94
ų
Cell a
3.7862
Å
Cell b
3.7862
Å
Cell c
18.4502
Å
α angle
126.63
°
β angle
126.63
°
γ angle
58.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLaSm
Li
2.00 · 33.3%
La
2.00 · 33.3%
Sm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1916
eV/atom
Formation energy
0.1874
eV/atom
Corrected total energy
-22.0054
eV
Raw total energy
-22.0054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
7.4795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10468_spg12

Decomposition

LaSm Li

Computed at

2023-06-17 21:56:27.123554

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: agm005692899).

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 agm005692899
data_agm005692899
_cell_length_a     3.78621
_cell_length_b     3.78621
_cell_length_c     18.45022
_cell_angle_alpha  126.62570
_cell_angle_beta   126.62570
_cell_angle_gamma  58.86353
_cell_volume       164.93621
_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 0.90478 0.90478 0.53533 1.00000
  Li2 Li 0.09522 0.09522 0.46467 1.00000
  La1 La 0.63060 0.63060 0.89607 1.00000
  La2 La 0.36940 0.36940 0.10393 1.00000
  Sm1 Sm 0.88944 0.88944 0.69371 1.00000
  Sm2 Sm 0.11056 0.11056 0.30629 1.00000
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