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Li3AcS3

Alexandria ALEX

Alex-ID: agm003548824 · Space group: R-3 (#148)

Basic Information

Formula
Li3AcS3
Alex-ID
agm003548824
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
316.74
ų
Cell a
7.2760
Å
Cell b
7.2760
Å
Cell c
8.0853
Å
α angle
63.26
°
β angle
63.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3AcS3
Li
6.00 · 42.9%
Ac
2.00 · 14.3%
S
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-1.8761
eV/atom
Corrected total energy
-70.7297
eV
Raw total energy
-66.7489
eV

Electronic Structure

Indirect band gap
3.2451
eV
Direct band gap
3.3011
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_11_spg148

Decomposition

LiAcS2 Li2S

Computed at

2022-03-25 11:13:06.302231

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: agm003548824).

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 agm003548824
data_agm003548824
_cell_length_a     7.27603
_cell_length_b     7.27603
_cell_length_c     8.08535
_cell_angle_alpha  63.25941
_cell_angle_beta   63.25941
_cell_angle_gamma  60.00000
_cell_volume       316.73602
_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 0.42651 0.81430 0.62365 1.00000
  Li2 Li 0.81430 0.13554 0.62365 1.00000
  Li3 Li 0.13554 0.42651 0.62365 1.00000
  Li4 Li 0.86446 0.57349 0.37635 1.00000
  Li5 Li 0.18570 0.86446 0.37635 1.00000
  Li6 Li 0.57349 0.18570 0.37635 1.00000
  Ac1 Ac 0.33346 0.33346 0.99963 1.00000
  Ac2 Ac 0.66654 0.66654 0.00037 1.00000
  S1 S 0.26743 0.55129 0.26689 1.00000
  S2 S 0.91440 0.26743 0.26689 1.00000
  S3 S 0.55129 0.91440 0.26689 1.00000
  S4 S 0.44871 0.08560 0.73311 1.00000
  S5 S 0.08560 0.73257 0.73311 1.00000
  S6 S 0.73257 0.44871 0.73311 1.00000
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