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LaSm3Y4

Alexandria ALEX

Alex-ID: agm017335951 · Space group: C2/m (#12)

Basic Information

Formula
LaSm3Y4
Alex-ID
agm017335951
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.34
ų
Cell a
12.2175
Å
Cell b
12.2175
Å
Cell c
6.2765
Å
α angle
75.05
°
β angle
104.95
°
γ angle
162.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm3Y4
La
1.00 · 12.5%
Sm
3.00 · 37.5%
Y
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.0015
eV/atom
Corrected total energy
-44.9621
eV
Raw total energy
-44.9621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
9.9701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_345_spg12

Decomposition

Sm2Y SmY2 LaY2

Computed at

2025-03-07 21:47:58

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: agm017335951).

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 agm017335951
data_agm017335951
_cell_length_a     12.21753
_cell_length_b     12.21753
_cell_length_c     6.27647
_cell_angle_alpha  75.05235
_cell_angle_beta   104.94765
_cell_angle_gamma  162.87370
_cell_volume       266.33944
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.62609 0.37391 0.29116 1.00000
  Sm3 Sm 0.37391 0.62609 0.70884 1.00000
  Y1 Y 0.87395 0.12605 0.20915 1.00000
  Y2 Y 0.12605 0.87395 0.79085 1.00000
  Y3 Y 0.74954 0.25046 0.74864 1.00000
  Y4 Y 0.25046 0.74954 0.25136 1.00000
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