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Sm6Ge3S2I

Alexandria ALEX

Alex-ID: agm004595077 · Space group: C2/m (#12)

Basic Information

Formula
Sm6Ge3S2I
Alex-ID
agm004595077
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.86
ų
Cell a
4.2291
Å
Cell b
8.4785
Å
Cell c
9.4170
Å
α angle
102.47
°
β angle
102.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Ge3S2I
Sm
6.00 · 50.0%
Ge
3.00 · 25.0%
S
2.00 · 16.7%
I
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-1.3904
eV/atom
Corrected total energy
-68.6826
eV
Raw total energy
-67.3557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_214_spg12

Decomposition

Sm3GeS2 Sm2GeI2 Sm4Ge3

Computed at

2022-06-29 21:49:50.835304

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: agm004595077).

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 agm004595077
data_agm004595077
_cell_length_a     4.22909
_cell_length_b     8.47850
_cell_length_c     9.41697
_cell_angle_alpha  102.46618
_cell_angle_beta   102.97621
_cell_angle_gamma  90.00000
_cell_volume       320.86081
_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 0.32233 0.91182 0.64466 1.00000
  Sm2 Sm 0.66696 0.58616 0.33391 1.00000
  Sm3 Sm 0.67767 0.08818 0.35534 1.00000
  Sm4 Sm 0.00268 0.27673 0.00536 1.00000
  Sm5 Sm 0.99732 0.72327 0.99464 1.00000
  Sm6 Sm 0.33304 0.41384 0.66609 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.83780 0.16759 0.67559 1.00000
  Ge3 Ge 0.16220 0.83241 0.32441 1.00000
  S1 S 0.83131 0.66472 0.66263 1.00000
  S2 S 0.16869 0.33528 0.33737 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
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