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Li2AcGaS4

Alexandria ALEX

Alex-ID: agm004870132 · Space group: P1 (#1)

Basic Information

Formula
Li2AcGaS4
Alex-ID
agm004870132
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
357.28
ų
Cell a
8.6411
Å
Cell b
7.3370
Å
Cell c
9.5460
Å
α angle
132.85
°
β angle
119.91
°
γ angle
84.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2AcGaS4
Li
4.00 · 25.0%
Ac
2.00 · 12.5%
Ga
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1084
eV/atom
Formation energy
-1.6775
eV/atom
Corrected total energy
-81.7908
eV
Raw total energy
-76.4831
eV

Electronic Structure

Indirect band gap
2.1443
eV
Direct band gap
2.1989
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_646_spg1

Decomposition

LiAcS2 LiGaS2

Computed at

2023-01-26 11:49:24.289240

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: agm004870132).

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 agm004870132
data_agm004870132
_cell_length_a     8.64110
_cell_length_b     7.33700
_cell_length_c     9.54601
_cell_angle_alpha  132.84871
_cell_angle_beta   119.90690
_cell_angle_gamma  84.04722
_cell_volume       357.27778
_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 0.52587 0.00457 0.14130 1.00000
  Li2 Li 0.64520 0.81435 0.32682 1.00000
  Li3 Li 0.10439 0.13930 0.54584 1.00000
  Li4 Li 0.43913 0.27223 0.92534 1.00000
  Ac1 Ac 0.00397 0.49871 0.99021 1.00000
  Ac2 Ac 0.08219 0.63556 0.62723 1.00000
  Ga1 Ga 0.46575 0.61112 0.48647 1.00000
  Ga2 Ga 0.81072 0.03546 0.99832 1.00000
  S1 S 0.31451 0.60630 0.96809 1.00000
  S2 S 0.81961 0.23347 0.51008 1.00000
  S3 S 0.26037 0.83788 0.51815 1.00000
  S4 S 0.78113 0.43773 0.15423 1.00000
  S5 S 0.56979 0.67027 0.79483 1.00000
  S6 S 0.77313 0.87538 0.66277 1.00000
  S7 S 0.09030 0.08803 0.25839 1.00000
  S8 S 0.31396 0.23963 0.09191 1.00000
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