Navigation

HEAS Data Platform · Materials Science Database

LiSmAs

Alexandria ALEX

Alex-ID: agm005694864 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
LiSmAs
Alex-ID
agm005694864
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
124.39
ų
Cell a
4.1553
Å
Cell b
4.1553
Å
Cell c
7.2042
Å
α angle
89.99
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSmAs
Li
2.00 · 33.3%
Sm
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0243
eV/atom
Corrected total energy
-28.7198
eV
Raw total energy
-28.7198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
2.8163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5_spg129

Decomposition

LiSmAs

Computed at

2023-06-17 17:55:35.426676

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: agm005694864).

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 agm005694864
data_agm005694864
_cell_length_a     4.15526
_cell_length_b     4.15526
_cell_length_c     7.20420
_cell_angle_alpha  89.99279
_cell_angle_beta   90.00721
_cell_angle_gamma  89.99997
_cell_volume       124.38930
_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 0.75002 0.75002 1.00000 1.00000
  Li2 Li 0.24998 0.24998 0.00000 1.00000
  Sm1 Sm 0.25008 0.74992 0.34427 1.00000
  Sm2 Sm 0.74992 0.25008 0.65573 1.00000
  As1 As 0.75011 0.24989 0.23307 1.00000
  As2 As 0.24989 0.75011 0.76693 1.00000
Get direct link