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Sm3Ge2S

Alexandria ALEX

Alex-ID: agm005641273 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm3Ge2S
Alex-ID
agm005641273
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
153.23
ų
Cell a
4.1658
Å
Cell b
4.1658
Å
Cell c
9.3083
Å
α angle
102.93
°
β angle
102.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ge2S
Sm
3.00 · 50.0%
Ge
2.00 · 33.3%
S
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-1.3275
eV/atom
Corrected total energy
-35.4976
eV
Raw total energy
-34.8341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

Sm2GeS SmGe

Computed at

2023-08-25 04:31:43.013104

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: agm005641273).

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 agm005641273
data_agm005641273
_cell_length_a     4.16578
_cell_length_b     4.16578
_cell_length_c     9.30831
_cell_angle_alpha  102.93036
_cell_angle_beta   102.93036
_cell_angle_gamma  90.00001
_cell_volume       153.23250
_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 0.83721 0.83721 0.67443 1.00000
  Sm2 Sm 0.16279 0.16279 0.32557 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.33459 0.33459 0.66918 1.00000
  Ge2 Ge 0.66541 0.66541 0.33082 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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