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La3Sn2

Alexandria ALEX

Alex-ID: agm010142855 · Space group: C2/m (#12)

Basic Information

Formula
La3Sn2
Alex-ID
agm010142855
Elements
2
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.99
ų
Cell a
5.7749
Å
Cell b
5.7749
Å
Cell c
7.9066
Å
α angle
56.37
°
β angle
56.37
°
γ angle
49.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Sn2
La
3.00 · 60.0%
Sn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0984
eV/atom
Formation energy
-0.6444
eV/atom
Corrected total energy
-26.0102
eV
Raw total energy
-26.0102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_480_spg1

Decomposition

La4Sn3 La5Sn3

Computed at

2024-03-18 06:55:19.176188

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: agm010142855).

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 agm010142855
data_agm010142855
_cell_length_a     5.77493
_cell_length_b     5.77493
_cell_length_c     7.90655
_cell_angle_alpha  56.36870
_cell_angle_beta   56.36870
_cell_angle_gamma  49.54510
_cell_volume       158.99075
_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
  La1 La 0.81526 0.81526 0.11631 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.18474 0.18474 0.88369 1.00000
  Sn1 Sn 0.43418 0.43418 0.27294 1.00000
  Sn2 Sn 0.56582 0.56582 0.72706 1.00000
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