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Sm8P3Se4S

Alexandria ALEX

Alex-ID: agm077711544 · Space group: R-3m (#166)

Basic Information

Formula
Sm8P3Se4S
Alex-ID
agm077711544
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
399.18
ų
Cell a
8.2740
Å
Cell b
8.2740
Å
Cell c
8.2740
Å
α angle
59.85
°
β angle
59.85
°
γ angle
59.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8P3Se4S
Sm
8.00 · 50.0%
P
3.00 · 18.8%
Se
4.00 · 25.0%
S
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-1.8680
eV/atom
Corrected total energy
-101.9957
eV
Raw total energy
-101.3322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

Sm6P2Se3S Sm2PSe

Computed at

2025-01-10 01:44:38

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: agm077711544).

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 agm077711544
data_agm077711544
_cell_length_a     8.27398
_cell_length_b     8.27398
_cell_length_c     8.27398
_cell_angle_alpha  59.85198
_cell_angle_beta   59.85198
_cell_angle_gamma  59.85198
_cell_volume       399.17840
_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 0.74539 0.26952 0.74539 1.00000
  Sm2 Sm 0.25461 0.73048 0.25461 1.00000
  Sm3 Sm 0.26952 0.74539 0.74539 1.00000
  Sm4 Sm 0.73048 0.25461 0.25461 1.00000
  Sm5 Sm 0.74539 0.74539 0.26952 1.00000
  Sm6 Sm 0.25461 0.25461 0.73048 1.00000
  Sm7 Sm 0.25657 0.25657 0.25657 1.00000
  Sm8 Sm 0.74343 0.74343 0.74343 1.00000
  P1 P 0.50000 0.00000 0.50000 1.00000
  P2 P 0.00000 0.50000 0.50000 1.00000
  P3 P 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.00000 1.00000
  Se3 Se 0.00000 0.00000 0.50000 1.00000
  Se4 Se 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
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