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Sm4Ge2SeS

Alexandria ALEX

Alex-ID: agm078092002 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sm4Ge2SeS
Alex-ID
agm078092002
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
205.51
ų
Cell a
7.2241
Å
Cell b
7.2241
Å
Cell c
7.2241
Å
α angle
131.76
°
β angle
131.76
°
γ angle
70.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Ge2SeS
Sm
4.00 · 50.0%
Ge
2.00 · 25.0%
Se
1.00 · 12.5%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-1.5309
eV/atom
Corrected total energy
-47.9938
eV
Raw total energy
-47.3303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
1.6756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

Sm2GeSe Sm2GeS

Computed at

2025-03-24 12:01:55

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: agm078092002).

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 agm078092002
data_agm078092002
_cell_length_a     7.22411
_cell_length_b     7.22411
_cell_length_c     7.22411
_cell_angle_alpha  131.76133
_cell_angle_beta   131.76133
_cell_angle_gamma  70.60624
_cell_volume       205.51271
_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 0.24562 0.24562 0.00000 1.00000
  Sm2 Sm 0.75438 0.75438 0.00000 1.00000
  Sm3 Sm 0.50000 0.00000 0.50000 1.00000
  Sm4 Sm 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.25000 0.75000 0.50000 1.00000
  Ge2 Ge 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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