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Sm4Dy3HoS8

Alexandria ALEX

Alex-ID: agm077726544 · Space group: R-3m (#166)

Basic Information

Formula
Sm4Dy3HoS8
Alex-ID
agm077726544
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
350.17
ų
Cell a
7.9109
Å
Cell b
7.9109
Å
Cell c
7.9109
Å
α angle
60.01
°
β angle
60.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Dy3HoS8
Sm
4.00 · 25.0%
Dy
3.00 · 18.8%
Ho
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-2.3351
eV/atom
Corrected total energy
-107.6648
eV
Raw total energy
-102.3571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

SmDy4S5 SmHo4S5 Sm4DyS5

Computed at

2025-01-10 08:29:55

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: agm077726544).

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 agm077726544
data_agm077726544
_cell_length_a     7.91093
_cell_length_b     7.91093
_cell_length_c     7.91093
_cell_angle_alpha  60.01160
_cell_angle_beta   60.01160
_cell_angle_gamma  60.01160
_cell_volume       350.17292
_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 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  S1 S 0.74579 0.26114 0.74579 1.00000
  S2 S 0.25421 0.73886 0.25421 1.00000
  S3 S 0.26114 0.74579 0.74579 1.00000
  S4 S 0.73886 0.25421 0.25421 1.00000
  S5 S 0.74579 0.74579 0.26114 1.00000
  S6 S 0.25421 0.25421 0.73886 1.00000
  S7 S 0.25349 0.25349 0.25349 1.00000
  S8 S 0.74651 0.74651 0.74651 1.00000
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