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La4Sm2DyY

Alexandria ALEX

Alex-ID: agm024597345 · Space group: C2/m (#12)

Basic Information

Formula
La4Sm2DyY
Alex-ID
agm024597345
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
555.70
ų
Cell a
7.3663
Å
Cell b
7.3663
Å
Cell c
12.5667
Å
α angle
72.95
°
β angle
107.05
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Sm2DyY
La
8.00 · 50.0%
Sm
4.00 · 25.0%
Dy
2.00 · 12.5%
Y
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
0.0103
eV/atom
Corrected total energy
-80.2832
eV
Raw total energy
-80.2831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
21.2935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

LaDy4 LaSm La5Sm LaY2

Computed at

2025-04-01 23:32:41

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: agm024597345).

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 agm024597345
data_agm024597345
_cell_length_a     7.36627
_cell_length_b     7.36627
_cell_length_c     12.56670
_cell_angle_alpha  72.95344
_cell_angle_beta   107.04656
_cell_angle_gamma  119.99450
_cell_volume       555.70396
_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 0.75176 0.75077 0.75075 1.00000
  La2 La 0.24923 0.24824 0.75075 1.00000
  La3 La 0.75077 0.75176 0.24925 1.00000
  La4 La 0.24824 0.24923 0.24925 1.00000
  La5 La 0.24932 0.75068 0.74991 1.00000
  La6 La 0.24897 0.75103 0.24812 1.00000
  La7 La 0.75103 0.24897 0.75188 1.00000
  La8 La 0.75068 0.24932 0.25009 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Sm4 Sm 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
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