Navigation

HEAS Data Platform · Materials Science Database

La2Sm3Y2

Alexandria ALEX

Alex-ID: agm011399552 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Sm3Y2
Alex-ID
agm011399552
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
240.52
ų
Cell a
18.0747
Å
Cell b
18.0747
Å
Cell c
18.0747
Å
α angle
168.36
°
β angle
168.36
°
γ angle
16.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm3Y2
La
2.00 · 28.6%
Sm
3.00 · 42.9%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
0.0237
eV/atom
Corrected total energy
-36.7860
eV
Raw total energy
-36.7860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4334
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B2C3_318_spg71

Decomposition

La3Sm5 Sm LaY2

Computed at

2025-05-23 15:42:37

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: agm011399552).

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 agm011399552
data_agm011399552
_cell_length_a     18.07469
_cell_length_b     18.07469
_cell_length_c     18.07469
_cell_angle_alpha  168.35610
_cell_angle_beta   168.35610
_cell_angle_gamma  16.49555
_cell_volume       240.52133
_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 0.35803 0.35803 1.00000 1.00000
  La2 La 0.64197 0.64197 0.00000 1.00000
  Sm1 Sm 0.21441 0.21441 1.00000 1.00000
  Sm2 Sm 0.78559 0.78559 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.06908 0.06908 1.00000 1.00000
  Y2 Y 0.93092 0.93092 0.00000 1.00000
Get direct link