Navigation

HEAS Data Platform · Materials Science Database

Li3Ac2Si

Alexandria ALEX

Alex-ID: agm003427869 · Space group: Fmmm (#69)

Basic Information

Formula
Li3Ac2Si
Alex-ID
agm003427869
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
322.43
ų
Cell a
6.2595
Å
Cell b
6.2595
Å
Cell c
9.6966
Å
α angle
112.78
°
β angle
112.78
°
γ angle
78.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ac2Si
Li
6.00 · 50.0%
Ac
4.00 · 33.3%
Si
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1348
eV/atom
Formation energy
-0.0980
eV/atom
Corrected total energy
-39.9391
eV
Raw total energy
-39.9391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
10.1760
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

LiAcSi Li Ac

Computed at

2022-02-13 12:14:14.948192

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: agm003427869).

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 agm003427869
data_agm003427869
_cell_length_a     6.25949
_cell_length_b     6.25949
_cell_length_c     9.69662
_cell_angle_alpha  112.77821
_cell_angle_beta   112.77821
_cell_angle_gamma  78.49108
_cell_volume       322.42521
_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 0.81810 0.81810 0.17399 1.00000
  Li2 Li 0.64411 0.64411 0.82601 1.00000
  Li3 Li 0.18190 0.18190 0.82601 1.00000
  Li4 Li 0.35589 0.35589 0.17399 1.00000
  Li5 Li 0.17482 0.17482 0.34964 1.00000
  Li6 Li 0.82518 0.82518 0.65036 1.00000
  Ac1 Ac 0.75000 0.25000 0.50000 1.00000
  Ac2 Ac 0.75400 0.24600 0.00000 1.00000
  Ac3 Ac 0.25000 0.75000 0.50000 1.00000
  Ac4 Ac 0.24600 0.75400 0.00000 1.00000
  Si1 Si 0.66635 0.66635 0.33270 1.00000
  Si2 Si 0.33365 0.33365 0.66730 1.00000
Get direct link