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LiCe2Sn3

Alexandria ALEX

Alex-ID: agm031819790 · Space group: P6_3/mmc (#194)

Basic Information

Formula
LiCe2Sn3
Alex-ID
agm031819790
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
299.54
ų
Cell a
6.3055
Å
Cell b
6.3055
Å
Cell c
8.6991
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCe2Sn3
Li
2.00 · 16.7%
Ce
4.00 · 33.3%
Sn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.5414
eV/atom
Corrected total energy
-58.0776
eV
Raw total energy
-58.0775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.3127
Total magnetisation
4.0635
μB

Additional Information

Prototype ID

AB2C3_2240_spg63

Decomposition

Li4Ce3Sn4 Ce2Sn3 CeSn2

Computed at

2025-04-15 06:39:31

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: agm031819790).

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 agm031819790
data_agm031819790
_cell_length_a     6.30553
_cell_length_b     6.30553
_cell_length_c     8.69913
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       299.53693
_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 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.66667 0.33333 0.40989 1.00000
  Ce2 Ce 0.33333 0.66667 0.59011 1.00000
  Ce3 Ce 0.33333 0.66667 0.90989 1.00000
  Ce4 Ce 0.66667 0.33333 0.09011 1.00000
  Sn1 Sn 0.17208 0.34416 0.25000 1.00000
  Sn2 Sn 0.34416 0.17208 0.75000 1.00000
  Sn3 Sn 0.82792 0.65584 0.75000 1.00000
  Sn4 Sn 0.17208 0.82792 0.25000 1.00000
  Sn5 Sn 0.82792 0.17208 0.75000 1.00000
  Sn6 Sn 0.65584 0.82792 0.25000 1.00000
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