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Sm2C2S

Alexandria ALEX

Alex-ID: agm005874099 · Space group: C2/c (#15)

Basic Information

Formula
Sm2C2S
Alex-ID
agm005874099
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
186.24
ų
Cell a
3.9534
Å
Cell b
6.8865
Å
Cell c
7.3482
Å
α angle
104.30
°
β angle
105.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2C2S
Sm
4.00 · 40.0%
C
4.00 · 40.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-1.0689
eV/atom
Corrected total energy
-74.7338
eV
Raw total energy
-73.4068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1102
eV
DOS at Fermi level
2.6810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1472_spg15

Decomposition

Sm3CS2 Sm4C5 C

Computed at

2023-08-03 12:00:01.804806

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: agm005874099).

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 agm005874099
data_agm005874099
_cell_length_a     3.95342
_cell_length_b     6.88654
_cell_length_c     7.34821
_cell_angle_alpha  104.29813
_cell_angle_beta   105.60511
_cell_angle_gamma  90.00000
_cell_volume       186.24134
_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 0.84782 0.15480 0.26585 1.00000
  Sm2 Sm 0.41803 0.65480 0.26585 1.00000
  Sm3 Sm 0.15218 0.84520 0.73415 1.00000
  Sm4 Sm 0.58197 0.34520 0.73415 1.00000
  C1 C 0.94065 0.46447 0.56192 1.00000
  C2 C 0.37872 0.03553 0.43808 1.00000
  C3 C 0.05935 0.53553 0.43808 1.00000
  C4 C 0.62128 0.96447 0.56192 1.00000
  S1 S 0.78051 0.75000 0.00000 1.00000
  S2 S 0.21949 0.25000 1.00000 1.00000
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