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Sm3DyS4

Alexandria ALEX

Alex-ID: agm006018046 · Space group: P2/c (#13)

Basic Information

Formula
Sm3DyS4
Alex-ID
agm006018046
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
357.48
ų
Cell a
6.9158
Å
Cell b
6.9325
Å
Cell c
7.9048
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3DyS4
S
8.00 · 50.0%
Sm
6.00 · 37.5%
Dy
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-2.3482
eV/atom
Corrected total energy
-108.1393
eV
Raw total energy
-102.8316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
7.1143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

Sm4DyS5 SmDy4S5

Computed at

2023-10-06 16:07:04.319849

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: agm006018046).

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 agm006018046
data_agm006018046
_cell_length_a     6.91576
_cell_length_b     6.93247
_cell_length_c     7.90480
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.39331
_cell_volume       357.47946
_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
  S1 S 0.99646 0.24650 0.62867 1.00000
  S2 S 0.50018 0.24325 0.87857 1.00000
  S3 S 0.49646 0.24650 0.37133 1.00000
  S4 S 0.00018 0.24325 0.12143 1.00000
  S5 S 0.99982 0.75675 0.87857 1.00000
  S6 S 0.50354 0.75350 0.62867 1.00000
  S7 S 0.49982 0.75675 0.12143 1.00000
  S8 S 0.00354 0.75350 0.37133 1.00000
  Sm1 Sm 0.75000 0.00000 0.37584 1.00000
  Sm2 Sm 0.25000 0.00000 0.62416 1.00000
  Sm3 Sm 0.75000 0.50000 0.62380 1.00000
  Sm4 Sm 0.75000 0.50000 0.12602 1.00000
  Sm5 Sm 0.25000 0.50000 0.37620 1.00000
  Sm6 Sm 0.25000 0.50000 0.87398 1.00000
  Dy1 Dy 0.75000 0.00000 0.87396 1.00000
  Dy2 Dy 0.25000 0.00000 0.12604 1.00000
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