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Li9CaSn2

Alexandria ALEX

Alex-ID: agm003537992 · Space group: R-3m (#166)

Basic Information

Formula
Li9CaSn2
Alex-ID
agm003537992
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
244.86
ų
Cell a
5.8790
Å
Cell b
5.8790
Å
Cell c
8.8566
Å
α angle
70.62
°
β angle
70.62
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li9CaSn2
Li
9.00 · 75.0%
Ca
1.00 · 8.3%
Sn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1889
eV/atom
Formation energy
-0.1323
eV/atom
Corrected total energy
-28.8197
eV
Raw total energy
-28.8197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

Li17Sn4 Li2CaSn Li

Computed at

2022-03-18 22:33:17.877976

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: agm003537992).

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 agm003537992
data_agm003537992
_cell_length_a     5.87899
_cell_length_b     5.87899
_cell_length_c     8.85661
_cell_angle_alpha  70.61595
_cell_angle_beta   70.61595
_cell_angle_gamma  60.00000
_cell_volume       244.85572
_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 0.65671 0.65671 0.02986 1.00000
  Li2 Li 0.34329 0.34329 0.97014 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.38909 0.38909 0.28813 1.00000
  Li5 Li 0.93370 0.38909 0.28813 1.00000
  Li6 Li 0.38909 0.93370 0.28813 1.00000
  Li7 Li 0.61091 0.61091 0.71187 1.00000
  Li8 Li 0.61091 0.06630 0.71187 1.00000
  Li9 Li 0.06630 0.61091 0.71187 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.86731 0.86731 0.39806 1.00000
  Sn2 Sn 0.13269 0.13269 0.60194 1.00000
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