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Li4CuSn8

Alexandria ALEX

Alex-ID: agm098002877 · Space group: Pm (#6)

Basic Information

Formula
Li4CuSn8
Alex-ID
agm098002877
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
295.60
ų
Cell a
4.3718
Å
Cell b
8.5989
Å
Cell c
9.2045
Å
α angle
58.68
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4CuSn8
Li
4.00 · 30.8%
Cu
1.00 · 7.7%
Sn
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-0.1378
eV/atom
Corrected total energy
-45.6296
eV
Raw total energy
-45.6296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1241_spg6

Decomposition

Li2CuSn2 Sn LiSn

Computed at

2025-06-22 00:56:40

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: agm098002877).

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 agm098002877
data_agm098002877
_cell_length_a     4.37184
_cell_length_b     8.59892
_cell_length_c     9.20451
_cell_angle_alpha  58.68074
_cell_angle_beta   89.99328
_cell_angle_gamma  90.00340
_cell_volume       295.60458
_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 0.11544 0.97591 0.10958 1.00000
  Li2 Li 0.11517 0.49543 0.09169 1.00000
  Li3 Li 0.11524 0.58047 0.38751 1.00000
  Li4 Li 0.11527 0.73729 0.62057 1.00000
  Cu1 Cu 0.61595 0.09777 0.87192 1.00000
  Sn1 Sn 0.61528 0.23014 0.08681 1.00000
  Sn2 Sn 0.61541 0.72493 0.12340 1.00000
  Sn3 Sn 0.61527 0.63368 0.83456 1.00000
  Sn4 Sn 0.61519 0.29452 0.51843 1.00000
  Sn5 Sn 0.61527 0.82453 0.40420 1.00000
  Sn6 Sn 0.11511 0.12033 0.38523 1.00000
  Sn7 Sn 0.11566 0.34622 0.76605 1.00000
  Sn8 Sn 0.11575 0.93878 0.80006 1.00000
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