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Li4Ac3Si4

Alexandria ALEX

Alex-ID: agm003380433 · Space group: Immm (#71)

Basic Information

Formula
Li4Ac3Si4
Alex-ID
agm003380433
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
254.70
ų
Cell a
4.4979
Å
Cell b
4.4308
Å
Cell c
13.1641
Å
α angle
99.69
°
β angle
99.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ac3Si4
Li
4.00 · 36.4%
Ac
3.00 · 27.3%
Si
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-0.4178
eV/atom
Corrected total energy
-46.2689
eV
Raw total energy
-46.2689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3244
Total magnetisation
0.0046
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Li17Si4 Li2Ac2Si3 LiAcSi

Computed at

2022-02-09 04:12:38.924956

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: agm003380433).

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 agm003380433
data_agm003380433
_cell_length_a     4.49795
_cell_length_b     4.43078
_cell_length_c     13.16414
_cell_angle_alpha  99.68840
_cell_angle_beta   99.83672
_cell_angle_gamma  90.00000
_cell_volume       254.69859
_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 0.24998 0.24998 0.49997 1.00000
  Li2 Li 0.09760 0.59761 0.19521 1.00000
  Li3 Li 0.90240 0.40239 0.80479 1.00000
  Li4 Li 0.75002 0.75002 0.50003 1.00000
  Ac1 Ac 0.34643 0.84643 0.69287 1.00000
  Ac2 Ac 0.65357 0.15357 0.30713 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.80482 0.30482 0.60964 1.00000
  Si2 Si 0.45265 0.45265 0.90530 1.00000
  Si3 Si 0.54735 0.54735 0.09470 1.00000
  Si4 Si 0.19518 0.69518 0.39036 1.00000
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