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Li2LuUS4

Alexandria ALEX

Alex-ID: agm005288245 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Li2LuUS4
Alex-ID
agm005288245
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
160.06
ų
Cell a
6.6978
Å
Cell b
6.6978
Å
Cell c
6.6978
Å
α angle
132.54
°
β angle
132.54
°
γ angle
69.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2LuUS4
Li
2.00 · 25.0%
Lu
1.00 · 12.5%
U
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0722
eV/atom
Formation energy
-1.9018
eV/atom
Corrected total energy
-51.3610
eV
Raw total energy
-48.7071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
6.2800
Total magnetisation
2.9856
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

LiLuS2 U2S3 Li2S

Computed at

2024-10-18 05:22:24

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: agm005288245).

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 agm005288245
data_agm005288245
_cell_length_a     6.69782
_cell_length_b     6.69782
_cell_length_c     6.69782
_cell_angle_alpha  132.53674
_cell_angle_beta   132.53674
_cell_angle_gamma  69.38261
_cell_volume       160.06056
_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
  Li2 Li 0.25000 0.75000 0.50000 1.00000
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  U1 U 0.75000 0.25000 0.50000 1.00000
  S1 S 0.99975 0.49975 0.50000 1.00000
  S2 S 0.75653 0.75653 0.00000 1.00000
  S3 S 0.50025 0.00025 0.50000 1.00000
  S4 S 0.24347 0.24347 0.00000 1.00000
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