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La3Sm5Y3

Alexandria ALEX

Alex-ID: agm008367382 · Space group: P1 (#1)

Basic Information

Formula
La3Sm5Y3
Alex-ID
agm008367382
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
376.90
ų
Cell a
6.2964
Å
Cell b
8.1508
Å
Cell c
8.1710
Å
α angle
107.41
°
β angle
97.42
°
γ angle
104.89
°

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
0.0301
eV/atom
Formation energy
0.0222
eV/atom
Corrected total energy
-57.5445
eV
Raw total energy
-57.5445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_86_spg1

Decomposition

La3Sm5 Sm LaY2

Computed at

2024-05-10 20:05:04.116185

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: agm008367382).

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 agm008367382
data_agm008367382
_cell_length_a     6.29637
_cell_length_b     8.15084
_cell_length_c     8.17097
_cell_angle_alpha  107.41160
_cell_angle_beta   97.42396
_cell_angle_gamma  104.89432
_cell_volume       376.89741
_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 0.63610 0.45242 0.54512 1.00000
  La2 La 0.54742 0.09278 0.72580 1.00000
  La3 La 0.90739 0.54670 0.00245 1.00000
  Sm1 Sm 0.09185 0.27251 0.63635 1.00000
  Sm2 Sm 0.72635 0.81908 0.36266 1.00000
  Sm3 Sm 0.18116 0.63708 0.45348 1.00000
  Sm4 Sm 0.36340 0.36234 0.09100 1.00000
  Sm5 Sm 0.27242 0.99913 0.27102 1.00000
  Y1 Y 0.81968 0.17972 0.18218 1.00000
  Y2 Y 0.45319 0.72833 0.90860 1.00000
  Y3 Y 0.00105 0.90991 0.82134 1.00000
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