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Sm6P2Se3S

Alexandria ALEX

Alex-ID: agm044892387 · Space group: C2/m (#12)

Basic Information

Formula
Sm6P2Se3S
Alex-ID
agm044892387
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.03
ų
Cell a
7.0959
Å
Cell b
7.0959
Å
Cell c
7.2526
Å
α angle
80.62
°
β angle
99.38
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6P2Se3S
Sm
6.00 · 50.0%
P
2.00 · 16.7%
Se
3.00 · 25.0%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8996
eV/atom
Corrected total energy
-76.5287
eV
Raw total energy
-75.8653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.8532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Sm8P3Se4S Sm4PSe2S

Computed at

2024-12-20 07:02:41

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: agm044892387).

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 agm044892387
data_agm044892387
_cell_length_a     7.09594
_cell_length_b     7.09594
_cell_length_c     7.25262
_cell_angle_alpha  80.62253
_cell_angle_beta   99.37747
_cell_angle_gamma  60.00883
_cell_volume       299.02804
_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 0.41390 0.92378 0.72837 1.00000
  Sm2 Sm 0.26199 0.73801 0.27110 1.00000
  Sm3 Sm 0.58610 0.07622 0.27163 1.00000
  Sm4 Sm 0.07622 0.58610 0.72837 1.00000
  Sm5 Sm 0.73801 0.26199 0.72890 1.00000
  Sm6 Sm 0.92378 0.41390 0.27163 1.00000
  P1 P 0.33325 0.33325 0.50000 1.00000
  P2 P 0.66675 0.66675 0.50000 1.00000
  Se1 Se 0.16629 0.16629 0.00000 1.00000
  Se2 Se 0.83371 0.83371 0.00000 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
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