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Li(Ac2Si)2

Alexandria ALEX

Alex-ID: agm003458060 · Space group: I-42d (#122)

Basic Information

Formula
Li(Ac2Si)2
Alex-ID
agm003458060
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
462.87
ų
Cell a
8.4430
Å
Cell b
8.4439
Å
Cell c
8.4433
Å
α angle
110.52
°
β angle
110.53
°
γ angle
107.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Ac2Si)2
Li
2.00 · 14.3%
Ac
8.00 · 57.1%
Si
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1413
eV/atom
Formation energy
-0.2365
eV/atom
Corrected total energy
-61.6987
eV
Raw total energy
-61.6987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.0298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_905_spg9

Decomposition

Ac3Si2 LiAcSi Ac

Computed at

2022-02-28 20:29:23.478021

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: agm003458060).

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 agm003458060
data_agm003458060
_cell_length_a     8.44301
_cell_length_b     8.44390
_cell_length_c     8.44332
_cell_angle_alpha  110.52079
_cell_angle_beta   110.52586
_cell_angle_gamma  107.39535
_cell_volume       462.87034
_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 0.24987 0.74977 0.50046 1.00000
  Li2 Li 0.00019 0.00071 0.99987 1.00000
  Ac1 Ac 0.00667 0.25413 0.39848 1.00000
  Ac2 Ac 0.39444 0.49602 0.25273 1.00000
  Ac3 Ac 0.85573 0.60827 0.60174 1.00000
  Ac4 Ac 0.74540 0.14430 0.75222 1.00000
  Ac5 Ac 0.39143 0.99301 0.24703 1.00000
  Ac6 Ac 0.24321 0.14179 0.74737 1.00000
  Ac7 Ac 0.50455 0.75668 0.89875 1.00000
  Ac8 Ac 0.85853 0.60573 0.10167 1.00000
  Si1 Si 0.49946 0.37481 0.62438 1.00000
  Si2 Si 0.75052 0.87500 0.37545 1.00000
  Si3 Si 0.62496 0.24966 0.12463 1.00000
  Si4 Si 0.12503 0.50012 0.87522 1.00000
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