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LiSmCo

Alexandria ALEX

Alex-ID: agm005659212 · Space group: R-3m (#166)

Basic Information

Formula
LiSmCo
Alex-ID
agm005659212
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
148.25
ų
Cell a
3.8923
Å
Cell b
3.8940
Å
Cell c
11.5149
Å
α angle
89.99
°
β angle
80.30
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSmCo
Li
2.00 · 33.3%
Sm
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-0.0222
eV/atom
Corrected total energy
-27.6557
eV
Raw total energy
-27.6557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
6.6784
Total magnetisation
0.5073
μB

Additional Information

Prototype ID

ABC_651_spg166

Decomposition

Li SmCo

Computed at

2023-06-19 10:27:02.267570

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: agm005659212).

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 agm005659212
data_agm005659212
_cell_length_a     3.89234
_cell_length_b     3.89401
_cell_length_c     11.51489
_cell_angle_alpha  89.99059
_cell_angle_beta   80.30261
_cell_angle_gamma  59.99068
_cell_volume       148.24818
_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 0.55854 0.99133 0.70170 1.00000
  Li2 Li 0.77238 0.38479 0.87977 1.00000
  Sm1 Sm 0.05639 0.24256 0.45552 1.00000
  Sm2 Sm 0.27485 0.13356 0.12609 1.00000
  Co1 Co 0.83234 0.85471 0.29060 1.00000
  Co2 Co 0.49894 0.52138 0.29102 1.00000
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