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LaSm2Dy5Y

Alexandria ALEX

Alex-ID: agm005153065 · Space group: I4/mcm (#140)

Basic Information

Formula
LaSm2Dy5Y
Alex-ID
agm005153065
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
597.29
ų
Cell a
8.8149
Å
Cell b
8.8149
Å
Cell c
9.8965
Å
α angle
116.45
°
β angle
116.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm2Dy5Y
La
2.00 · 11.1%
Sm
4.00 · 22.2%
Dy
10.00 · 55.6%
Y
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2728
eV/atom
Formation energy
0.2665
eV/atom
Corrected total energy
-82.9153
eV
Raw total energy
-82.9153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0971
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Sm4DyY La3Sm5 SmDy5 LaY2

Computed at

2023-01-19 19:32:37.174030

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: agm005153065).

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 agm005153065
data_agm005153065
_cell_length_a     8.81485
_cell_length_b     8.81485
_cell_length_c     9.89646
_cell_angle_alpha  116.44599
_cell_angle_beta   116.44599
_cell_angle_gamma  90.00000
_cell_volume       597.28754
_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 0.25000 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Sm1 Sm 0.11582 0.38418 0.00000 1.00000
  Sm2 Sm 0.61582 0.11582 0.00000 1.00000
  Sm3 Sm 0.38418 0.88418 1.00000 1.00000
  Sm4 Sm 0.88418 0.61582 0.00000 1.00000
  Dy1 Dy 0.92642 0.42642 0.26929 1.00000
  Dy2 Dy 0.65713 0.15713 0.73071 1.00000
  Dy3 Dy 0.07358 0.57358 0.73071 1.00000
  Dy4 Dy 0.15713 0.07358 0.73071 1.00000
  Dy5 Dy 0.57358 0.65713 0.73071 1.00000
  Dy6 Dy 0.84287 0.92642 0.26929 1.00000
  Dy7 Dy 0.42642 0.34287 0.26929 1.00000
  Dy8 Dy 0.34287 0.84287 0.26929 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
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