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La5YSn5

Alexandria ALEX

Alex-ID: agm003672837 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La5YSn5
Alex-ID
agm003672837
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.45
ų
Cell a
6.1790
Å
Cell b
9.1231
Å
Cell c
7.3366
Å
α angle
105.34
°
β angle
90.00
°
γ angle
109.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5YSn5
La
5.00 · 45.5%
Y
1.00 · 9.1%
Sn
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2657
eV/atom
Formation energy
-0.5444
eV/atom
Corrected total energy
-57.1033
eV
Raw total energy
-57.1033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
9.1014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

La5Sn4 La2Y3Sn4 LaSn

Computed at

2022-04-09 20:56:15.804987

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: agm003672837).

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 agm003672837
data_agm003672837
_cell_length_a     6.17903
_cell_length_b     9.12313
_cell_length_c     7.33658
_cell_angle_alpha  105.33826
_cell_angle_beta   90.00000
_cell_angle_gamma  109.79440
_cell_volume       373.44771
_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 0.68188 0.36376 0.27392 1.00000
  La2 La 0.65690 0.31380 0.77106 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.34310 0.68620 0.22894 1.00000
  La5 La 0.31812 0.63624 0.72608 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.83614 0.67227 0.08324 1.00000
  Sn2 Sn 0.83911 0.67823 0.63031 1.00000
  Sn3 Sn 0.50000 0.00000 0.00000 1.00000
  Sn4 Sn 0.16089 0.32177 0.36969 1.00000
  Sn5 Sn 0.16386 0.32773 0.91676 1.00000
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