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LiPu2GaS5

Alexandria ALEX

Alex-ID: agm005158719 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiPu2GaS5
Alex-ID
agm005158719
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
357.28
ų
Cell a
3.7938
Å
Cell b
8.5484
Å
Cell c
11.2983
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPu2GaS5
Li
2.00 · 11.1%
Pu
4.00 · 22.2%
Ga
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1004
eV/atom
Formation energy
-1.6865
eV/atom
Corrected total energy
-138.8455
eV
Raw total energy
-132.2109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
32.7700
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

Pu2S3 LiGaS2

Computed at

2023-01-09 16:30:59.267569

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: agm005158719).

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 agm005158719
data_agm005158719
_cell_length_a     3.79384
_cell_length_b     8.54837
_cell_length_c     11.29831
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.82090
_cell_volume       357.28162
_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 0.78619 0.57238 0.51611 1.00000
  Li2 Li 0.21381 0.42762 0.01611 1.00000
  Pu1 Pu 0.86504 0.73008 0.80649 1.00000
  Pu2 Pu 0.12217 0.24433 0.67911 1.00000
  Pu3 Pu 0.13496 0.26992 0.30649 1.00000
  Pu4 Pu 0.87783 0.75567 0.17911 1.00000
  Ga1 Ga 0.56555 0.13109 0.95398 1.00000
  Ga2 Ga 0.43445 0.86891 0.45398 1.00000
  S1 S 0.36015 0.72030 0.99945 1.00000
  S2 S 0.68552 0.37104 0.85325 1.00000
  S3 S 0.49832 0.99664 0.77868 1.00000
  S4 S 0.29126 0.58252 0.66969 1.00000
  S5 S 0.95514 0.91029 0.56721 1.00000
  S6 S 0.63985 0.27970 0.49945 1.00000
  S7 S 0.31448 0.62896 0.35325 1.00000
  S8 S 0.50168 0.00336 0.27868 1.00000
  S9 S 0.70874 0.41748 0.16969 1.00000
  S10 S 0.04486 0.08971 0.06721 1.00000
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