Navigation

HEAS Data Platform · Materials Science Database

LiAcSi3

Alexandria ALEX

Alex-ID: agm003728811 · Space group: Cmcm (#63)

Basic Information

Formula
LiAcSi3
Alex-ID
agm003728811
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
218.15
ų
Cell a
3.9743
Å
Cell b
4.6008
Å
Cell c
12.1501
Å
α angle
100.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAcSi3
Li
2.00 · 20.0%
Ac
2.00 · 20.0%
Si
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-0.3489
eV/atom
Corrected total energy
-48.0717
eV
Raw total energy
-48.0717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
3.7663
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_312_spg63

Decomposition

LiAcSi2 Si

Computed at

2022-04-16 03:18:36.495146

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: agm003728811).

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 agm003728811
data_agm003728811
_cell_length_a     3.97430
_cell_length_b     4.60084
_cell_length_c     12.15006
_cell_angle_alpha  100.91392
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.14707
_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 0.25000 0.79524 0.59049 1.00000
  Li2 Li 0.75000 0.20476 0.40951 1.00000
  Ac1 Ac 0.25000 0.07695 0.15390 1.00000
  Ac2 Ac 0.75000 0.92305 0.84610 1.00000
  Si1 Si 0.25000 0.37096 0.74193 1.00000
  Si2 Si 0.75000 0.62904 0.25807 1.00000
  Si3 Si 0.25000 0.47272 0.94544 1.00000
  Si4 Si 0.75000 0.52728 0.05456 1.00000
  Si5 Si 0.75000 0.31595 0.63191 1.00000
  Si6 Si 0.25000 0.68405 0.36809 1.00000
Get direct link