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Li2Ac3(SO2)2

Alexandria ALEX

Alex-ID: agm004489447 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2Ac3(SO2)2
Alex-ID
agm004489447
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
186.30
ų
Cell a
4.1182
Å
Cell b
4.1182
Å
Cell c
11.3647
Å
α angle
100.44
°
β angle
100.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ac3(SO2)2
Li
2.00 · 18.2%
Ac
3.00 · 27.3%
S
2.00 · 18.2%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2332
eV/atom
Formation energy
-2.7997
eV/atom
Corrected total energy
-75.0371
eV
Raw total energy
-70.9010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0365
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B2C3D4_0_spg139

Decomposition

LiAcSO Li2SO4 Ac2SO2 Li2O

Computed at

2022-06-18 01:49:28.188095

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: agm004489447).

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 agm004489447
data_agm004489447
_cell_length_a     4.11819
_cell_length_b     4.11819
_cell_length_c     11.36472
_cell_angle_alpha  100.43867
_cell_angle_beta   100.43867
_cell_angle_gamma  90.00000
_cell_volume       186.30497
_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 0.41467 0.41467 0.82934 1.00000
  Li2 Li 0.58533 0.58533 0.17066 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.15590 0.15590 0.31179 1.00000
  Ac3 Ac 0.84410 0.84410 0.68821 1.00000
  S1 S 0.29820 0.29820 0.59640 1.00000
  S2 S 0.70180 0.70180 0.40360 1.00000
  O1 O 0.42339 0.92339 0.84679 1.00000
  O2 O 0.92339 0.42339 0.84679 1.00000
  O3 O 0.07661 0.57661 0.15321 1.00000
  O4 O 0.57661 0.07661 0.15321 1.00000
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