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Sm8Ge3Se5

Alexandria ALEX

Alex-ID: agm009347963 · Space group: R-3m (#166)

Basic Information

Formula
Sm8Ge3Se5
Alex-ID
agm009347963
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
423.86
ų
Cell a
8.4358
Å
Cell b
8.4358
Å
Cell c
8.4358
Å
α angle
59.93
°
β angle
59.93
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Ge3Se5
Sm
8.00 · 50.0%
Ge
3.00 · 18.8%
Se
5.00 · 31.3%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.5459
eV/atom
Corrected total energy
-93.8281
eV
Raw total energy
-93.8281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
2.6145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Sm2GeSe Sm3GeSe2

Computed at

2024-04-21 21:43:57.739955

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: agm009347963).

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 agm009347963
data_agm009347963
_cell_length_a     8.43584
_cell_length_b     8.43584
_cell_length_c     8.43584
_cell_angle_alpha  59.93403
_cell_angle_beta   59.93403
_cell_angle_gamma  59.93403
_cell_volume       423.85672
_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 0.25003 0.25003 0.75956 1.00000
  Sm2 Sm 0.75956 0.25003 0.25003 1.00000
  Sm3 Sm 0.25003 0.75956 0.25003 1.00000
  Sm4 Sm 0.75315 0.75315 0.75315 1.00000
  Sm5 Sm 0.74997 0.74997 0.24044 1.00000
  Sm6 Sm 0.24044 0.74997 0.74997 1.00000
  Sm7 Sm 0.74997 0.24044 0.74997 1.00000
  Sm8 Sm 0.24685 0.24685 0.24685 1.00000
  Ge1 Ge 0.00000 0.50000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.50000 1.00000
  Ge3 Ge 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.50000 0.00000 0.50000 1.00000
  Se5 Se 0.50000 0.50000 0.50000 1.00000
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