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La5(SmY)3

Alexandria ALEX

Alex-ID: agm008317400 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
La5(SmY)3
Alex-ID
agm008317400
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
383.27
ų
Cell a
6.3453
Å
Cell b
8.1960
Å
Cell c
8.2012
Å
α angle
107.39
°
β angle
97.51
°
γ angle
104.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(SmY)3
La
5.00 · 45.5%
Sm
3.00 · 27.3%
Y
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
0.0223
eV/atom
Corrected total energy
-57.9517
eV
Raw total energy
-57.9517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_74_spg8

Decomposition

La5Sm LaSm LaY2

Computed at

2024-05-10 20:06:05.135778

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: agm008317400).

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 agm008317400
data_agm008317400
_cell_length_a     6.34532
_cell_length_b     8.19598
_cell_length_c     8.20116
_cell_angle_alpha  107.38878
_cell_angle_beta   97.50857
_cell_angle_gamma  104.88849
_cell_volume       383.27266
_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 0.18152 0.18318 0.63631 1.00000
  La2 La 0.81779 0.72795 0.36254 1.00000
  La3 La 0.54611 0.63739 0.90952 1.00000
  La4 La 0.27199 0.54316 0.45271 1.00000
  La5 La 0.63757 0.00093 0.72885 1.00000
  Sm1 Sm 0.00046 0.45380 0.00094 1.00000
  Sm2 Sm 0.36263 0.90993 0.26983 1.00000
  Sm3 Sm 0.72845 0.36298 0.54463 1.00000
  Y1 Y 0.45487 0.27009 0.09182 1.00000
  Y2 Y 0.09026 0.81863 0.82159 1.00000
  Y3 Y 0.90833 0.09195 0.18126 1.00000
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