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LiAc4O8

Alexandria ALEX

Alex-ID: agm097306477 · Space group: P1 (#1)

Basic Information

Formula
LiAc4O8
Alex-ID
agm097306477
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
203.04
ų
Cell a
3.8001
Å
Cell b
7.7284
Å
Cell c
7.8384
Å
α angle
117.04
°
β angle
92.36
°
γ angle
82.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAc4O8
Li
1.00 · 7.7%
Ac
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1600
eV/atom
Formation energy
-3.1003
eV/atom
Corrected total energy
-98.3177
eV
Raw total energy
-92.6994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1359
eV
DOS at Fermi level
5.5709
Total magnetisation
1.0711
μB

Additional Information

Prototype ID

AB4C8_1756_spg8

Decomposition

AcO2 Li2O Ac2O3

Computed at

2025-06-16 14:44:21

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: agm097306477).

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 agm097306477
data_agm097306477
_cell_length_a     3.80007
_cell_length_b     7.72843
_cell_length_c     7.83839
_cell_angle_alpha  117.03724
_cell_angle_beta   92.35743
_cell_angle_gamma  82.10395
_cell_volume       203.04028
_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 0.26835 0.17858 0.86122 1.00000
  Ac1 Ac 0.81333 0.00016 0.04679 1.00000
  Ac2 Ac 0.29139 0.94626 0.48174 1.00000
  Ac3 Ac 0.69564 0.49882 0.01366 1.00000
  Ac4 Ac 0.19241 0.44508 0.48892 1.00000
  O1 O 0.78291 0.19112 0.40469 1.00000
  O2 O 0.78689 0.09154 0.77425 1.00000
  O3 O 0.84879 0.69126 0.37514 1.00000
  O4 O 0.65143 0.65893 0.74839 1.00000
  O5 O 0.26009 0.27419 0.12449 1.00000
  O6 O 0.20024 0.39039 0.79190 1.00000
  O7 O 0.34399 0.83436 0.13921 1.00000
  O8 O 0.36453 0.79930 0.74961 1.00000
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