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Sm6GeP2S3

Alexandria ALEX

Alex-ID: agm004595095 · Space group: C2/m (#12)

Basic Information

Formula
Sm6GeP2S3
Alex-ID
agm004595095
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.08
ų
Cell a
4.0991
Å
Cell b
8.1769
Å
Cell c
9.1528
Å
α angle
102.87
°
β angle
102.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6GeP2S3
Sm
6.00 · 50.0%
Ge
1.00 · 8.3%
P
2.00 · 16.7%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-1.8951
eV/atom
Corrected total energy
-78.9017
eV
Raw total energy
-76.9113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
3.8730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Sm3P2S Sm3GeS2

Computed at

2022-06-28 17:12:08.593501

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: agm004595095).

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 agm004595095
data_agm004595095
_cell_length_a     4.09914
_cell_length_b     8.17689
_cell_length_c     9.15281
_cell_angle_alpha  102.87436
_cell_angle_beta   102.93984
_cell_angle_gamma  90.00000
_cell_volume       291.07679
_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 0.33343 0.91224 0.66687 1.00000
  Sm2 Sm 0.66868 0.57880 0.33737 1.00000
  Sm3 Sm 0.66657 0.08776 0.33313 1.00000
  Sm4 Sm 0.00135 0.25086 0.00269 1.00000
  Sm5 Sm 0.99865 0.74914 0.99731 1.00000
  Sm6 Sm 0.33132 0.42120 0.66263 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  P1 P 0.83262 0.66553 0.66525 1.00000
  P2 P 0.16738 0.33447 0.33475 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.83296 0.16801 0.66592 1.00000
  S3 S 0.16704 0.83199 0.33408 1.00000
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