Navigation

HEAS Data Platform · Materials Science Database

Sm6P5S

Alexandria ALEX

Alex-ID: agm032209406 · Space group: C2/m (#12)

Basic Information

Formula
Sm6P5S
Alex-ID
agm032209406
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.37
ų
Cell a
9.1519
Å
Cell b
9.1519
Å
Cell c
8.1949
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6P5S
Sm
6.00 · 50.0%
P
5.00 · 41.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.7428
eV/atom
Corrected total energy
-80.4311
eV
Raw total energy
-79.7677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Sm6P5S

Computed at

2025-03-02 01:25:09

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: agm032209406).

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 agm032209406
data_agm032209406
_cell_length_a     9.15187
_cell_length_b     9.15187
_cell_length_c     8.19494
_cell_angle_alpha  77.06678
_cell_angle_beta   102.93322
_cell_angle_gamma  154.14078
_cell_volume       291.37256
_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 0.66831 0.33169 0.58436 1.00000
  Sm2 Sm 0.33295 0.66705 0.91680 1.00000
  Sm3 Sm 0.33169 0.66831 0.41564 1.00000
  Sm4 Sm 0.00001 0.99999 0.24481 1.00000
  Sm5 Sm 0.99999 0.00001 0.75519 1.00000
  Sm6 Sm 0.66705 0.33295 0.08320 1.00000
  P1 P 0.16581 0.83419 0.83162 1.00000
  P2 P 0.83419 0.16581 0.16838 1.00000
  P3 P 0.50000 0.50000 0.00000 1.00000
  P4 P 0.16570 0.83430 0.33403 1.00000
  P5 P 0.83430 0.16570 0.66597 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
Get direct link