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LiErUS3

Alexandria ALEX

Alex-ID: agm005035252 · Space group: P2_1/m (#11)

Basic Information

Formula
LiErUS3
Alex-ID
agm005035252
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
243.72
ų
Cell a
3.7357
Å
Cell b
8.0390
Å
Cell c
8.3404
Å
α angle
103.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiErUS3
Li
2.00 · 16.7%
Er
2.00 · 16.7%
U
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1819
eV/atom
Formation energy
-1.8460
eV/atom
Corrected total energy
-82.4465
eV
Raw total energy
-78.4658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
13.6956
Total magnetisation
6.2279
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

LiErS2 US

Computed at

2022-07-06 01:41:53.446256

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: agm005035252).

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 agm005035252
data_agm005035252
_cell_length_a     3.73570
_cell_length_b     8.03897
_cell_length_c     8.34043
_cell_angle_alpha  103.33329
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.72176
_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 0.25000 0.08816 0.57901 1.00000
  Li2 Li 0.75000 0.91184 0.42099 1.00000
  Er1 Er 0.25000 0.66262 0.16526 1.00000
  Er2 Er 0.75000 0.33738 0.83474 1.00000
  U1 U 0.25000 0.17500 0.20721 1.00000
  U2 U 0.75000 0.82500 0.79279 1.00000
  S1 S 0.75000 0.90160 0.13855 1.00000
  S2 S 0.25000 0.09840 0.86145 1.00000
  S3 S 0.25000 0.78124 0.51163 1.00000
  S4 S 0.75000 0.21876 0.48837 1.00000
  S5 S 0.75000 0.42456 0.17220 1.00000
  S6 S 0.25000 0.57544 0.82780 1.00000
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