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La(YSn)3

Alexandria ALEX

Alex-ID: agm003546321 · Space group: P6_3/m (#176)

Basic Information

Formula
La(YSn)3
Alex-ID
agm003546321
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
408.53
ų
Cell a
5.4358
Å
Cell b
9.3157
Å
Cell c
9.3157
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(YSn)3
La
2.00 · 14.3%
Y
6.00 · 42.9%
Sn
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2333
eV/atom
Formation energy
-0.5866
eV/atom
Corrected total energy
-80.8623
eV
Raw total energy
-80.8623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_376_spg176

Decomposition

Y5Sn3 La2Y3Sn4 Y5Sn4

Computed at

2022-04-04 11:56:25.858900

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: agm003546321).

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 agm003546321
data_agm003546321
_cell_length_a     5.43579
_cell_length_b     9.31575
_cell_length_c     9.31575
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       408.53397
_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 0.25000 0.66667 0.33333 1.00000
  La2 La 0.75000 0.33333 0.66667 1.00000
  Y1 Y 0.25000 0.76187 0.76025 1.00000
  Y2 Y 0.25000 0.23975 0.00162 1.00000
  Y3 Y 0.25000 0.99838 0.23813 1.00000
  Y4 Y 0.75000 0.23813 0.23975 1.00000
  Y5 Y 0.75000 0.76025 0.99838 1.00000
  Y6 Y 0.75000 0.00162 0.76187 1.00000
  Sn1 Sn 0.75000 0.62644 0.55351 1.00000
  Sn2 Sn 0.75000 0.44649 0.07293 1.00000
  Sn3 Sn 0.75000 0.92707 0.37356 1.00000
  Sn4 Sn 0.25000 0.37356 0.44649 1.00000
  Sn5 Sn 0.25000 0.55351 0.92707 1.00000
  Sn6 Sn 0.25000 0.07293 0.62644 1.00000
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