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Li2Ac2Sn3

Alexandria ALEX

Alex-ID: agm003310232 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2Ac2Sn3
Alex-ID
agm003310232
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.50
ų
Cell a
4.7646
Å
Cell b
6.2628
Å
Cell c
7.6561
Å
α angle
110.53
°
β angle
90.00
°
γ angle
112.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ac2Sn3
Li
2.00 · 28.6%
Ac
2.00 · 28.6%
Sn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1472
eV/atom
Formation energy
-0.5075
eV/atom
Corrected total energy
-27.6053
eV
Raw total energy
-27.6053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0847
eV
DOS at Fermi level
2.7887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_290_spg12

Decomposition

Li2Ac2Sn3

Computed at

2022-02-03 17:33:03.399821

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: agm003310232).

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 agm003310232
data_agm003310232
_cell_length_a     4.76461
_cell_length_b     6.26276
_cell_length_c     7.65607
_cell_angle_alpha  110.53188
_cell_angle_beta   90.00000
_cell_angle_gamma  112.35794
_cell_volume       195.49734
_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 0.85609 0.71217 0.73687 1.00000
  Li2 Li 0.14391 0.28783 0.26313 1.00000
  Ac1 Ac 0.85179 0.70357 0.22314 1.00000
  Ac2 Ac 0.14821 0.29643 0.77686 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.61007 0.22013 0.44770 1.00000
  Sn3 Sn 0.38993 0.77987 0.55230 1.00000
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