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Sm6C3S2

Alexandria ALEX

Alex-ID: agm005602491 · Space group: C2/m (#12)

Basic Information

Formula
Sm6C3S2
Alex-ID
agm005602491
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.09
ų
Cell a
6.5574
Å
Cell b
6.5572
Å
Cell c
6.9165
Å
α angle
80.82
°
β angle
71.40
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6C3S2
Sm
6.00 · 54.5%
C
3.00 · 27.3%
S
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0234
eV/atom
Corrected total energy
-75.5251
eV
Raw total energy
-74.1981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
3.5765
Total magnetisation
1.0382
μB

Additional Information

Prototype ID

A2B3C6_107_spg12

Decomposition

Sm6C3S2

Computed at

2023-06-12 09:15:50.605945

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: agm005602491).

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 agm005602491
data_agm005602491
_cell_length_a     6.55745
_cell_length_b     6.55716
_cell_length_c     6.91647
_cell_angle_alpha  80.82222
_cell_angle_beta   71.39857
_cell_angle_gamma  59.99856
_cell_volume       244.09464
_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 0.40448 0.65981 0.78721 1.00000
  Sm2 Sm 0.74340 0.00000 0.79258 1.00000
  Sm3 Sm 0.06428 0.34019 0.78721 1.00000
  Sm4 Sm 0.25660 1.00000 0.20742 1.00000
  Sm5 Sm 0.59552 0.34019 0.21279 1.00000
  Sm6 Sm 0.93572 0.65981 0.21279 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.32956 0.34089 1.00000 1.00000
  C3 C 0.67044 0.65911 0.00000 1.00000
  S1 S 0.16562 0.66877 0.50000 1.00000
  S2 S 0.83438 0.33123 0.50000 1.00000
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