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Li8AcSi4

Alexandria ALEX

Alex-ID: agm098157698 · Space group: P1 (#1)

Basic Information

Formula
Li8AcSi4
Alex-ID
agm098157698
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
236.49
ų
Cell a
4.7152
Å
Cell b
7.7639
Å
Cell c
7.3668
Å
α angle
117.51
°
β angle
97.56
°
γ angle
90.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8AcSi4
Li
8.00 · 61.5%
Ac
1.00 · 7.7%
Si
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1183
eV/atom
Formation energy
-0.2152
eV/atom
Corrected total energy
-43.9092
eV
Raw total energy
-43.9092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4867
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1478_spg6

Decomposition

Li2Ac2Si3 Li13Si4 LiAcSi2

Computed at

2025-06-16 13:20:23

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: agm098157698).

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 agm098157698
data_agm098157698
_cell_length_a     4.71515
_cell_length_b     7.76393
_cell_length_c     7.36681
_cell_angle_alpha  117.51267
_cell_angle_beta   97.56039
_cell_angle_gamma  90.13852
_cell_volume       236.49333
_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 0.71031 0.71298 0.26170 1.00000
  Li2 Li 0.55081 0.27766 0.98623 1.00000
  Li3 Li 0.25365 0.28743 0.62611 1.00000
  Li4 Li 0.72386 0.82754 0.69033 1.00000
  Li5 Li 0.72280 0.39685 0.44454 1.00000
  Li6 Li 0.17877 0.50770 0.29908 1.00000
  Li7 Li 0.72661 0.52474 0.83044 1.00000
  Li8 Li 0.22677 0.93597 0.60550 1.00000
  Ac1 Ac 0.18522 0.00253 0.15269 1.00000
  Si1 Si 0.02663 0.23132 0.88767 1.00000
  Si2 Si 0.24419 0.56056 0.98831 1.00000
  Si3 Si 0.21446 0.63987 0.69545 1.00000
  Si4 Si 0.73591 0.09483 0.53195 1.00000
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