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La2Sm2Y3

Alexandria ALEX

Alex-ID: agm011761853 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Sm2Y3
Alex-ID
agm011761853
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.00
ų
Cell a
8.1130
Å
Cell b
8.1130
Å
Cell c
8.9427
Å
α angle
68.39
°
β angle
111.61
°
γ angle
154.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm2Y3
La
2.00 · 28.6%
Sm
2.00 · 28.6%
Y
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
0.0187
eV/atom
Corrected total energy
-38.5605
eV
Raw total energy
-38.5605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8449
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_100_spg12

Decomposition

La3Sm5 Sm LaY2

Computed at

2025-05-16 12:35:24

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: agm011761853).

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 agm011761853
data_agm011761853
_cell_length_a     8.11299
_cell_length_b     8.11299
_cell_length_c     8.94266
_cell_angle_alpha  68.39092
_cell_angle_beta   111.60908
_cell_angle_gamma  154.10527
_cell_volume       237.99830
_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 0.71412 0.28588 0.14357 1.00000
  La2 La 0.28588 0.71412 0.85643 1.00000
  Sm1 Sm 0.85790 0.14210 0.57051 1.00000
  Sm2 Sm 0.14210 0.85790 0.42949 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.43047 0.56953 0.28752 1.00000
  Y3 Y 0.56953 0.43047 0.71248 1.00000
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