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La2Sm5Y3

Alexandria ALEX

Alex-ID: agm005604743 · Space group: C2/c (#15)

Basic Information

Formula
La2Sm5Y3
Alex-ID
agm005604743
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
692.83
ų
Cell a
9.6094
Å
Cell b
9.6597
Å
Cell c
9.6774
Å
α angle
109.01
°
β angle
108.80
°
γ angle
110.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm5Y3
La
4.00 · 20.0%
Sm
10.00 · 50.0%
Y
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1965
eV/atom
Formation energy
0.1894
eV/atom
Corrected total energy
-101.9348
eV
Raw total energy
-101.9348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
34.7745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

La3Sm5 Sm LaY2

Computed at

2023-06-25 18:01:44.069751

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: agm005604743).

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 agm005604743
data_agm005604743
_cell_length_a     9.60940
_cell_length_b     9.65966
_cell_length_c     9.67742
_cell_angle_alpha  109.00718
_cell_angle_beta   108.79503
_cell_angle_gamma  110.44117
_cell_volume       692.82726
_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 0.96637 0.01911 0.74687 1.00000
  La2 La 0.03363 0.98089 0.25313 1.00000
  La3 La 0.28049 0.72775 0.74687 1.00000
  La4 La 0.71951 0.27225 0.25313 1.00000
  Sm1 Sm 0.21856 0.46856 0.93712 1.00000
  Sm2 Sm 0.78144 0.53144 0.06288 1.00000
  Sm3 Sm 0.97982 0.72982 0.45965 1.00000
  Sm4 Sm 0.47810 0.22809 0.45619 1.00000
  Sm5 Sm 0.02018 0.27018 0.54035 1.00000
  Sm6 Sm 0.52190 0.77191 0.54381 1.00000
  Sm7 Sm 0.89123 0.61313 0.76241 1.00000
  Sm8 Sm 0.10877 0.38687 0.23759 1.00000
  Sm9 Sm 0.37118 0.14927 0.76241 1.00000
  Sm10 Sm 0.62882 0.85073 0.23759 1.00000
  Y1 Y 0.27115 0.02115 0.04230 1.00000
  Y2 Y 0.72885 0.97885 0.95770 1.00000
  Y3 Y 0.51004 0.46596 0.24376 1.00000
  Y4 Y 0.48996 0.53404 0.75624 1.00000
  Y5 Y 0.23372 0.77780 0.24376 1.00000
  Y6 Y 0.76628 0.22220 0.75624 1.00000
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