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Sm6Sb3SeS2

Alexandria ALEX

Alex-ID: agm004635663 · Space group: C2/m (#12)

Basic Information

Formula
Sm6Sb3SeS2
Alex-ID
agm004635663
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
331.26
ų
Cell a
7.4020
Å
Cell b
7.4020
Å
Cell c
7.3982
Å
α angle
99.63
°
β angle
99.63
°
γ angle
119.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Sb3SeS2
Sm
6.00 · 50.0%
Sb
3.00 · 25.0%
Se
1.00 · 8.3%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-1.6469
eV/atom
Corrected total energy
-72.2165
eV
Raw total energy
-70.8896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Sm6Sb5Se SmS Sm5SeS4

Computed at

2022-06-29 22:12:06.168653

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: agm004635663).

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 agm004635663
data_agm004635663
_cell_length_a     7.40195
_cell_length_b     7.40195
_cell_length_c     7.39821
_cell_angle_alpha  99.63023
_cell_angle_beta   99.63023
_cell_angle_gamma  119.88512
_cell_volume       331.25831
_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 0.92302 0.58197 0.76859 1.00000
  Sm2 Sm 0.73489 0.73489 0.22746 1.00000
  Sm3 Sm 0.07698 0.41803 0.23141 1.00000
  Sm4 Sm 0.58197 0.92302 0.76859 1.00000
  Sm5 Sm 0.26511 0.26511 0.77254 1.00000
  Sm6 Sm 0.41803 0.07698 0.23141 1.00000
  Sb1 Sb 0.16339 0.83661 0.50000 1.00000
  Sb2 Sb 0.83661 0.16339 0.50000 1.00000
  Sb3 Sb 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  S1 S 0.33269 0.66731 0.00000 1.00000
  S2 S 0.66731 0.33269 0.00000 1.00000
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