Navigation

HEAS Data Platform · Materials Science Database

La5Y2Sn5

Alexandria ALEX

Alex-ID: agm003373552 · Space group: C2/m (#12)

Basic Information

Formula
La5Y2Sn5
Alex-ID
agm003373552
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
422.76
ų
Cell a
4.5524
Å
Cell b
7.9371
Å
Cell c
13.0641
Å
α angle
109.88
°
β angle
90.00
°
γ angle
106.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Y2Sn5
La
5.00 · 41.7%
Y
2.00 · 16.7%
Sn
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1881
eV/atom
Formation energy
-0.6014
eV/atom
Corrected total energy
-64.7944
eV
Raw total energy
-64.7944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
6.9199
Total magnetisation
0.6773
μB

Additional Information

Prototype ID

A2B5C5_0_spg12

Decomposition

La4YSn3 La4Sn3 La2Y3Sn4

Computed at

2022-02-08 22:40:18.158297

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: agm003373552).

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 agm003373552
data_agm003373552
_cell_length_a     4.55242
_cell_length_b     7.93709
_cell_length_c     13.06406
_cell_angle_alpha  109.88112
_cell_angle_beta   90.00000
_cell_angle_gamma  106.66535
_cell_volume       422.76420
_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 0.50000 0.00000 0.50000 1.00000
  La2 La 0.66207 0.32414 0.04100 1.00000
  La3 La 0.72567 0.45134 0.34089 1.00000
  La4 La 0.27433 0.54866 0.65911 1.00000
  La5 La 0.33793 0.67586 0.95900 1.00000
  Y1 Y 0.04742 0.09484 0.78800 1.00000
  Y2 Y 0.95258 0.90516 0.21199 1.00000
  Sn1 Sn 0.11605 0.23210 0.42508 1.00000
  Sn2 Sn 0.68664 0.37328 0.79040 1.00000
  Sn3 Sn 0.31336 0.62672 0.20960 1.00000
  Sn4 Sn 0.88395 0.76790 0.57492 1.00000
  Sn5 Sn 0.00000 0.00000 0.00000 1.00000
Get direct link