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La3Sm5Y3

Alexandria ALEX

Alex-ID: agm005681329 · Space group: P-62m (#189)

Basic Information

Formula
La3Sm5Y3
Alex-ID
agm005681329
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
458.90
ų
Cell a
5.6905
Å
Cell b
9.6499
Å
Cell c
9.6499
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Sm5Y3
La
3.00 · 27.3%
Sm
5.00 · 45.5%
Y
3.00 · 27.3%

Energy & Stability

Energy above hull
0.7337
eV/atom
Formation energy
0.7258
eV/atom
Corrected total energy
-49.8048
eV
Raw total energy
-49.8048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7956
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A3B3C5_59_spg189

Decomposition

La3Sm5 Sm LaY2

Computed at

2023-06-23 01:32:16.415541

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: agm005681329).

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 agm005681329
data_agm005681329
_cell_length_a     5.69045
_cell_length_b     9.64985
_cell_length_c     9.64985
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00004
_cell_angle_gamma  90.00008
_cell_volume       458.90058
_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 0.00000 0.60498 0.00000 1.00000
  La2 La 0.00000 1.00000 0.60498 1.00000
  La3 La 1.00000 0.39502 0.39502 1.00000
  Sm1 Sm 0.50000 0.66667 0.33333 1.00000
  Sm2 Sm 0.50000 0.33333 0.66667 1.00000
  Sm3 Sm 0.50000 0.38415 0.00000 1.00000
  Sm4 Sm 0.50000 0.61585 0.61585 1.00000
  Sm5 Sm 0.50000 1.00000 0.38415 1.00000
  Y1 Y 0.50000 0.75732 1.00000 1.00000
  Y2 Y 0.50000 0.24268 0.24268 1.00000
  Y3 Y 0.50000 0.00000 0.75732 1.00000
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