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LiU2NiS5

Alexandria ALEX

Alex-ID: agm005158539 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiU2NiS5
Alex-ID
agm005158539
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
323.44
ų
Cell a
3.6822
Å
Cell b
7.9840
Å
Cell c
11.3065
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiU2NiS5
Li
2.00 · 11.1%
U
4.00 · 22.2%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-1.5840
eV/atom
Corrected total energy
-130.3347
eV
Raw total energy
-123.7001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
17.9461
Total magnetisation
6.3567
μB

Additional Information

Prototype ID

ABC2D5_248_spg36

Decomposition

Li3US4 U8NiS17 UNiS2 Ni3S2

Computed at

2023-01-09 17:18:45.640615

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: agm005158539).

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 agm005158539
data_agm005158539
_cell_length_a     3.68224
_cell_length_b     7.98401
_cell_length_c     11.30649
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.33244
_cell_volume       323.44063
_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 0.82808 0.65617 0.53237 1.00000
  Li2 Li 0.17192 0.34383 0.03237 1.00000
  U1 U 0.88091 0.76182 0.84757 1.00000
  U2 U 0.12392 0.24784 0.69982 1.00000
  U3 U 0.11909 0.23818 0.34757 1.00000
  U4 U 0.87608 0.75216 0.19982 1.00000
  Ni1 Ni 0.54841 0.09683 0.91666 1.00000
  Ni2 Ni 0.45159 0.90317 0.41666 1.00000
  S1 S 0.33454 0.66909 0.02302 1.00000
  S2 S 0.68607 0.37215 0.85940 1.00000
  S3 S 0.49493 0.98985 0.74116 1.00000
  S4 S 0.30590 0.61179 0.69392 1.00000
  S5 S 0.99279 0.98558 0.51006 1.00000
  S6 S 0.66546 0.33091 0.52302 1.00000
  S7 S 0.31393 0.62785 0.35940 1.00000
  S8 S 0.50507 0.01015 0.24116 1.00000
  S9 S 0.69410 0.38821 0.19392 1.00000
  S10 S 0.00721 0.01442 0.01006 1.00000
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