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Sm5Pb3S

Alexandria ALEX

Alex-ID: agm048055591 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Sm5Pb3S
Alex-ID
agm048055591
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
518.86
ų
Cell a
9.3508
Å
Cell b
9.3508
Å
Cell c
6.8521
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Pb3S
Sm
10.00 · 55.6%
Pb
6.00 · 33.3%
S
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0375
eV/atom
Corrected total energy
-96.4151
eV
Raw total energy
-95.0882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0654
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C5_260_spg63

Decomposition

Sm5Pb3S

Computed at

2024-11-13 20:14:30.551391

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: agm048055591).

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 agm048055591
data_agm048055591
_cell_length_a     9.35081
_cell_length_b     9.35081
_cell_length_c     6.85207
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       518.86101
_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 0.66667 0.33333 0.00000 1.00000
  Sm2 Sm 0.33333 0.66667 0.50000 1.00000
  Sm3 Sm 0.33333 0.66667 0.00000 1.00000
  Sm4 Sm 0.66667 0.33333 0.50000 1.00000
  Sm5 Sm 0.75828 0.75828 0.75000 1.00000
  Sm6 Sm 0.00000 0.24172 0.75000 1.00000
  Sm7 Sm 0.24172 0.00000 0.75000 1.00000
  Sm8 Sm 0.24172 0.24172 0.25000 1.00000
  Sm9 Sm 0.00000 0.75828 0.25000 1.00000
  Sm10 Sm 0.75828 0.00000 0.25000 1.00000
  Pb1 Pb 0.39697 0.39697 0.75000 1.00000
  Pb2 Pb 0.00000 0.60303 0.75000 1.00000
  Pb3 Pb 0.60303 0.00000 0.75000 1.00000
  Pb4 Pb 0.60303 0.60303 0.25000 1.00000
  Pb5 Pb 0.00000 0.39697 0.25000 1.00000
  Pb6 Pb 0.39697 0.00000 0.25000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
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