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LiSmCu

Alexandria ALEX

Alex-ID: agm005677418 · Space group: P-62m (#189)

Basic Information

Formula
LiSmCu
Alex-ID
agm005677418
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
377.22
ų
Cell a
7.3890
Å
Cell b
8.3831
Å
Cell c
8.3831
Å
α angle
57.12
°
β angle
63.85
°
γ angle
63.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSmCu
Li
6.00 · 33.3%
Sm
6.00 · 33.3%
Cu
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-0.0649
eV/atom
Corrected total energy
-65.9513
eV
Raw total energy
-65.9513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

SmCu Li

Computed at

2023-06-17 18:39:13.544398

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: agm005677418).

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 agm005677418
data_agm005677418
_cell_length_a     7.38899
_cell_length_b     8.38307
_cell_length_c     8.38307
_cell_angle_alpha  57.12130
_cell_angle_beta   63.85086
_cell_angle_gamma  63.85086
_cell_volume       377.22115
_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 0.98541 1.00000 0.00000 1.00000
  Li2 Li 0.98541 0.50000 0.50000 1.00000
  Li3 Li 0.75309 0.38389 0.38420 1.00000
  Li4 Li 0.52118 0.61611 0.61580 1.00000
  Li5 Li 0.52118 0.11580 0.11611 1.00000
  Li6 Li 0.75309 0.88420 0.88389 1.00000
  Sm1 Sm 0.16824 0.04276 0.54276 1.00000
  Sm2 Sm 0.75376 0.95724 0.45724 1.00000
  Sm3 Sm 0.33782 0.74999 0.24999 1.00000
  Sm4 Sm 0.33780 0.25001 0.75001 1.00000
  Sm5 Sm 0.75379 0.45734 0.95734 1.00000
  Sm6 Sm 0.16848 0.54266 0.04266 1.00000
  Cu1 Cu 0.75324 0.25016 0.75016 1.00000
  Cu2 Cu 0.75355 0.74984 0.24984 1.00000
  Cu3 Cu 0.08628 0.16706 0.16714 1.00000
  Cu4 Cu 0.42048 0.83294 0.83286 1.00000
  Cu5 Cu 0.42048 0.33286 0.33294 1.00000
  Cu6 Cu 0.08628 0.66714 0.66706 1.00000
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