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LiCaSm

Alexandria ALEX

Alex-ID: agm005686556 · Space group: Cmcm (#63)

Basic Information

Formula
LiCaSm
Alex-ID
agm005686556
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
188.22
ų
Cell a
3.7074
Å
Cell b
5.6902
Å
Cell c
9.1131
Å
α angle
90.00
°
β angle
101.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCaSm
Li
2.00 · 33.3%
Ca
2.00 · 33.3%
Sm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
0.0448
eV/atom
Corrected total energy
-17.0102
eV
Raw total energy
-17.0102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0469
eV
DOS at Fermi level
5.4712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10091_spg63

Decomposition

Li2Ca Ca Sm

Computed at

2023-06-17 18:29:11.177770

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: agm005686556).

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 agm005686556
data_agm005686556
_cell_length_a     3.70741
_cell_length_b     5.69019
_cell_length_c     9.11314
_cell_angle_alpha  90.00188
_cell_angle_beta   101.75241
_cell_angle_gamma  90.00001
_cell_volume       188.21923
_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 0.07188 0.24997 0.64458 1.00000
  Li2 Li 0.92812 0.75003 0.35542 1.00000
  Ca1 Ca 0.41037 0.25002 0.32055 1.00000
  Ca2 Ca 0.58963 0.74998 0.67945 1.00000
  Sm1 Sm 0.72446 0.24998 0.94946 1.00000
  Sm2 Sm 0.27554 0.75002 0.05054 1.00000
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