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Li2Ca4Sn

Alexandria ALEX

Alex-ID: agm095997147 · Space group: P2/m (#10)

Basic Information

Formula
Li2Ca4Sn
Alex-ID
agm095997147
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
242.83
ų
Cell a
5.0920
Å
Cell b
5.2246
Å
Cell c
9.1277
Å
α angle
90.00
°
β angle
89.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ca4Sn
Li
2.00 · 28.6%
Ca
4.00 · 57.1%
Sn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1912
eV/atom
Formation energy
-0.0984
eV/atom
Corrected total energy
-16.5277
eV
Raw total energy
-16.5277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
4.3213
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6191_spg25

Decomposition

Li2CaSn Ca

Computed at

2025-04-10 20:54:29

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: agm095997147).

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 agm095997147
data_agm095997147
_cell_length_a     5.09201
_cell_length_b     5.22457
_cell_length_c     9.12773
_cell_angle_alpha  90.00000
_cell_angle_beta   89.69186
_cell_angle_gamma  90.00000
_cell_volume       242.82648
_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 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Ca1 Ca 0.21267 0.50000 0.67440 1.00000
  Ca2 Ca 0.23392 0.00000 0.16489 1.00000
  Ca3 Ca 0.76608 0.00000 0.83511 1.00000
  Ca4 Ca 0.78733 0.50000 0.32560 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
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