Navigation

HEAS Data Platform · Materials Science Database

LiAc5

Alexandria ALEX

Alex-ID: agm005545709 · Space group: C2/m (#12)

Basic Information

Formula
LiAc5
Alex-ID
agm005545709
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.70
ų
Cell a
4.0746
Å
Cell b
9.7657
Å
Cell c
7.0766
Å
α angle
67.56
°
β angle
73.27
°
γ angle
77.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAc5
Li
1.00 · 16.7%
Ac
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
0.0389
eV/atom
Corrected total energy
-22.2226
eV
Raw total energy
-22.2226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
8.2432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_238_spg8

Decomposition

Ac Li

Computed at

2023-05-29 05:25:20.198240

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: agm005545709).

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 agm005545709
data_agm005545709
_cell_length_a     4.07462
_cell_length_b     9.76571
_cell_length_c     7.07659
_cell_angle_alpha  67.56244
_cell_angle_beta   73.26807
_cell_angle_gamma  77.95858
_cell_volume       247.69627
_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 0.69355 0.11217 0.50072 1.00000
  Ac1 Ac 0.05214 0.96624 0.92949 1.00000
  Ac2 Ac 0.69522 0.61027 0.99928 1.00000
  Ac3 Ac 0.33733 0.25438 0.07095 1.00000
  Ac4 Ac 0.36648 0.80460 0.46244 1.00000
  Ac5 Ac 0.02194 0.41900 0.53711 1.00000
Get direct link