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Sm2DyYS4

Alexandria ALEX

Alex-ID: agm030447589 · Space group: Imma (#74)

Basic Information

Formula
Sm2DyYS4
Alex-ID
agm030447589
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
351.70
ų
Cell a
7.9231
Å
Cell b
7.9231
Å
Cell c
7.9231
Å
α angle
120.02
°
β angle
119.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2DyYS4
Sm
4.00 · 25.0%
Dy
2.00 · 12.5%
Y
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-2.3381
eV/atom
Corrected total energy
-111.4569
eV
Raw total energy
-106.1492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
8.8091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Sm4DyS5 SmDy4S5 SmYS2

Computed at

2025-02-03 06:44:45

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: agm030447589).

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 agm030447589
data_agm030447589
_cell_length_a     7.92308
_cell_length_b     7.92308
_cell_length_c     7.92308
_cell_angle_alpha  120.01771
_cell_angle_beta   119.98089
_cell_angle_gamma  90.00122
_cell_volume       351.69923
_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
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 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 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  S1 S 0.76012 0.25308 0.50704 1.00000
  S2 S 0.24604 0.25308 0.99296 1.00000
  S3 S 0.75396 0.74692 0.00704 1.00000
  S4 S 0.23988 0.74692 0.49296 1.00000
  S5 S 0.24647 0.25264 0.50617 1.00000
  S6 S 0.24647 0.74030 0.99383 1.00000
  S7 S 0.75353 0.25970 0.00617 1.00000
  S8 S 0.75353 0.74736 0.49383 1.00000
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