Navigation

HEAS Data Platform · Materials Science Database

Li(SmSe)4

Alexandria ALEX

Alex-ID: agm006044094 · Space group: I4/m (#87)

Basic Information

Formula
Li(SmSe)4
Alex-ID
agm006044094
Elements
3
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
240.93
ų
Cell a
5.8218
Å
Cell b
7.0601
Å
Cell c
7.0619
Å
α angle
80.12
°
β angle
65.66
°
γ angle
65.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(SmSe)4
Li
1.00 · 11.1%
Sm
4.00 · 44.4%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1087
eV/atom
Formation energy
-1.5062
eV/atom
Corrected total energy
-48.3263
eV
Raw total energy
-48.3263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_263_spg139

Decomposition

SmSe Sm Li2Se

Computed at

2023-08-10 22:25:04.551069

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: agm006044094).

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 agm006044094
data_agm006044094
_cell_length_a     5.82184
_cell_length_b     7.06006
_cell_length_c     7.06194
_cell_angle_alpha  80.11815
_cell_angle_beta   65.65696
_cell_angle_gamma  65.65007
_cell_volume       240.93217
_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
  Sm1 Sm 0.59613 0.60671 0.20103 1.00000
  Sm2 Sm 0.40387 0.39329 0.79897 1.00000
  Sm3 Sm 0.20204 0.20124 0.39468 1.00000
  Sm4 Sm 0.79796 0.79876 0.60532 1.00000
  Se1 Se 0.90705 0.37995 0.80595 1.00000
  Se2 Se 0.09295 0.62005 0.19405 1.00000
  Se3 Se 0.28749 0.80505 0.61997 1.00000
  Se4 Se 0.71251 0.19495 0.38003 1.00000
Get direct link