Navigation

HEAS Data Platform · Materials Science Database

LiAcSi4

Alexandria ALEX

Alex-ID: agm003754129 · Space group: P6/mmm (#191)

Basic Information

Formula
LiAcSi4
Alex-ID
agm003754129
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
120.61
ų
Cell a
4.0929
Å
Cell b
4.0929
Å
Cell c
8.3138
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAcSi4
Li
1.00 · 16.7%
Ac
1.00 · 16.7%
Si
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2026
eV/atom
Formation energy
-0.1635
eV/atom
Corrected total energy
-28.6953
eV
Raw total energy
-28.6953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
2.4094
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_294_spg191

Decomposition

LiAcSi2 Si

Computed at

2022-04-18 15:44:01.637537

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: agm003754129).

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 agm003754129
data_agm003754129
_cell_length_a     4.09289
_cell_length_b     4.09289
_cell_length_c     8.31381
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       120.61218
_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 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.66667 0.33333 0.78784 1.00000
  Si2 Si 0.33333 0.66667 0.21216 1.00000
  Si3 Si 0.66667 0.33333 0.21216 1.00000
  Si4 Si 0.33333 0.66667 0.78784 1.00000
Get direct link