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Sm6GeP3S2

Alexandria ALEX

Alex-ID: agm004595097 · Space group: C2/m (#12)

Basic Information

Formula
Sm6GeP3S2
Alex-ID
agm004595097
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.27
ų
Cell a
4.0950
Å
Cell b
8.2255
Å
Cell c
9.1759
Å
α angle
102.90
°
β angle
102.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6GeP3S2
Sm
6.00 · 50.0%
Ge
1.00 · 8.3%
P
3.00 · 25.0%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-1.7570
eV/atom
Corrected total energy
-78.5276
eV
Raw total energy
-77.2006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Sm2GeS Sm3P2S SmGe

Computed at

2022-06-28 18:08:11.094185

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: agm004595097).

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 agm004595097
data_agm004595097
_cell_length_a     4.09502
_cell_length_b     8.22549
_cell_length_c     9.17586
_cell_angle_alpha  102.90037
_cell_angle_beta   102.89358
_cell_angle_gamma  90.00000
_cell_volume       293.27385
_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 0.33188 0.92000 0.66377 1.00000
  Sm2 Sm 0.66476 0.58846 0.32951 1.00000
  Sm3 Sm 0.66812 0.08000 0.33623 1.00000
  Sm4 Sm 0.99985 0.25466 0.99969 1.00000
  Sm5 Sm 0.00015 0.74534 0.00031 1.00000
  Sm6 Sm 0.33524 0.41154 0.67049 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.83235 0.16804 0.66471 1.00000
  P3 P 0.16765 0.83196 0.33529 1.00000
  S1 S 0.83117 0.66225 0.66233 1.00000
  S2 S 0.16883 0.33775 0.33767 1.00000
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