Navigation

HEAS Data Platform · Materials Science Database

LiY2US5

Alexandria ALEX

Alex-ID: agm005152425 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiY2US5
Alex-ID
agm005152425
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
372.08
ų
Cell a
3.8745
Å
Cell b
8.3385
Å
Cell c
11.8409
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY2US5
Li
2.00 · 11.1%
Y
4.00 · 22.2%
U
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1610
eV/atom
Formation energy
-2.0216
eV/atom
Corrected total energy
-129.9201
eV
Raw total energy
-123.2855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
13.7855
Total magnetisation
5.2996
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

LiYS2 Y2S3 U2S3

Computed at

2023-01-09 16:35:52.535925

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: agm005152425).

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 agm005152425
data_agm005152425
_cell_length_a     3.87453
_cell_length_b     8.33847
_cell_length_c     11.84089
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.43423
_cell_volume       372.08399
_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 0.51630 0.03260 0.97496 1.00000
  Li2 Li 0.48370 0.96740 0.47496 1.00000
  Y1 Y 0.87419 0.74838 0.79422 1.00000
  Y2 Y 0.10828 0.21656 0.68727 1.00000
  Y3 Y 0.12581 0.25162 0.29422 1.00000
  Y4 Y 0.89172 0.78344 0.18727 1.00000
  U1 U 0.79986 0.59972 0.50437 1.00000
  U2 U 0.20014 0.40028 0.00437 1.00000
  S1 S 0.36648 0.73295 0.00220 1.00000
  S2 S 0.69005 0.38009 0.84253 1.00000
  S3 S 0.49847 0.99695 0.78101 1.00000
  S4 S 0.28739 0.57478 0.66576 1.00000
  S5 S 0.95230 0.90460 0.57165 1.00000
  S6 S 0.63352 0.26705 0.50220 1.00000
  S7 S 0.30995 0.61991 0.34253 1.00000
  S8 S 0.50153 0.00305 0.28101 1.00000
  S9 S 0.71261 0.42522 0.16576 1.00000
  S10 S 0.04770 0.09540 0.07165 1.00000
Get direct link