Navigation

HEAS Data Platform · Materials Science Database

LiSm(UAs2)2

Alexandria ALEX

Alex-ID: agm004837101 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LiSm(UAs2)2
Alex-ID
agm004837101
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
196.45
ų
Cell a
4.1116
Å
Cell b
7.0693
Å
Cell c
7.1610
Å
α angle
109.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSm(UAs2)2
Li
1.00 · 12.5%
Sm
1.00 · 12.5%
U
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
-0.8292
eV/atom
Corrected total energy
-54.4455
eV
Raw total energy
-54.4455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
12.4778
Total magnetisation
3.8867
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Li3SmAs2 U3As4 SmAs

Computed at

2022-07-16 22:08:00.892706

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: agm004837101).

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 agm004837101
data_agm004837101
_cell_length_a     4.11162
_cell_length_b     7.06926
_cell_length_c     7.16102
_cell_angle_alpha  109.29343
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.45345
_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 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.50000 0.50000 1.00000
  As1 As 0.50000 0.25630 0.25882 1.00000
  As2 As 0.50000 0.74370 0.74118 1.00000
  As3 As 0.00000 0.24646 0.73540 1.00000
  As4 As 0.00000 0.75354 0.26460 1.00000
Get direct link