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LiSmAg

Alexandria ALEX

Alex-ID: agm017346146 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LiSmAg
Alex-ID
agm017346146
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
138.71
ų
Cell a
5.8182
Å
Cell b
5.8182
Å
Cell c
5.5552
Å
α angle
90.00
°
β angle
90.00
°
γ angle
132.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSmAg
Li
2.00 · 33.3%
Sm
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-0.1771
eV/atom
Corrected total energy
-20.0400
eV
Raw total energy
-20.0400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0501
eV
DOS at Fermi level
5.8875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_451_spg63

Decomposition

Li3Ag SmAg Sm

Computed at

2025-04-15 19:24:44

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: agm017346146).

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 agm017346146
data_agm017346146
_cell_length_a     5.81822
_cell_length_b     5.81822
_cell_length_c     5.55518
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  132.47240
_cell_volume       138.70798
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.29354 0.70646 0.25000 1.00000
  Sm2 Sm 0.70646 0.29354 0.75000 1.00000
  Ag1 Ag 0.41453 0.58547 0.75000 1.00000
  Ag2 Ag 0.58547 0.41453 0.25000 1.00000
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