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PmSm4Dy3S8

Alexandria ALEX

Alex-ID: agm077630738 · Space group: R-3m (#166)

Basic Information

Formula
PmSm4Dy3S8
Alex-ID
agm077630738
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
355.32
ų
Cell a
7.9668
Å
Cell b
7.9668
Å
Cell c
7.9668
Å
α angle
59.73
°
β angle
59.73
°
γ angle
59.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm4Dy3S8
Pm
1.00 · 6.3%
Sm
4.00 · 25.0%
Dy
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-2.3392
eV/atom
Corrected total energy
-107.9029
eV
Raw total energy
-102.5952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

PmSm4S5 PmDy4S5 Sm4DyS5

Computed at

2025-03-02 04:27:48

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: agm077630738).

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 agm077630738
data_agm077630738
_cell_length_a     7.96677
_cell_length_b     7.96677
_cell_length_c     7.96677
_cell_angle_alpha  59.72577
_cell_angle_beta   59.72577
_cell_angle_gamma  59.72577
_cell_volume       355.31864
_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
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  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
  S1 S 0.24917 0.74352 0.24917 1.00000
  S2 S 0.75083 0.25648 0.75083 1.00000
  S3 S 0.74352 0.24917 0.24917 1.00000
  S4 S 0.25648 0.75083 0.75083 1.00000
  S5 S 0.24917 0.24917 0.74352 1.00000
  S6 S 0.75083 0.75083 0.25648 1.00000
  S7 S 0.25357 0.25357 0.25357 1.00000
  S8 S 0.74643 0.74643 0.74643 1.00000
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