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Sm3AsS5Cl2

Alexandria ALEX

Alex-ID: agm020034554 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
Sm3AsS5Cl2
Alex-ID
agm020034554
Elements
4
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
518.04
ų
Cell a
11.4684
Å
Cell b
11.4684
Å
Cell c
6.9741
Å
α angle
81.68
°
β angle
98.32
°
γ angle
145.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3AsS5Cl2
Sm
6.00 · 27.3%
As
2.00 · 9.1%
S
10.00 · 45.5%
Cl
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-2.1008
eV/atom
Corrected total energy
-130.1469
eV
Raw total energy
-123.5123
eV

Electronic Structure

Indirect band gap
2.1623
eV
Direct band gap
2.2575
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D5_16_spg9

Decomposition

As2S3 AsS Sm10S19 SmSCl

Computed at

2024-11-27 08:06:21.863230

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: agm020034554).

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 agm020034554
data_agm020034554
_cell_length_a     11.46843
_cell_length_b     11.46843
_cell_length_c     6.97412
_cell_angle_alpha  81.67870
_cell_angle_beta   98.32130
_cell_angle_gamma  145.15356
_cell_volume       518.04492
_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 0.70539 0.70596 0.49760 1.00000
  Sm2 Sm 0.29404 0.29461 0.99760 1.00000
  Sm3 Sm 0.14392 0.43833 0.51753 1.00000
  Sm4 Sm 0.56167 0.85608 0.01753 1.00000
  Sm5 Sm 0.85465 0.54753 0.14839 1.00000
  Sm6 Sm 0.45247 0.14535 0.64839 1.00000
  As1 As 0.00879 0.61256 0.71104 1.00000
  As2 As 0.38744 0.99121 0.21104 1.00000
  S1 S 0.36754 0.52020 0.25544 1.00000
  S2 S 0.47980 0.63246 0.75544 1.00000
  S3 S 0.63576 0.47622 0.81729 1.00000
  S4 S 0.52378 0.36424 0.31729 1.00000
  S5 S 0.21159 0.67648 0.17929 1.00000
  S6 S 0.32352 0.78841 0.67929 1.00000
  S7 S 0.81501 0.34721 0.51590 1.00000
  S8 S 0.65279 0.18499 0.01590 1.00000
  S9 S 0.04935 0.80631 0.47915 1.00000
  S10 S 0.19369 0.95065 0.97915 1.00000
  Cl1 Cl 0.96455 0.23049 0.87786 1.00000
  Cl2 Cl 0.76951 0.03545 0.37786 1.00000
  Cl3 Cl 0.09305 0.10966 0.63871 1.00000
  Cl4 Cl 0.89034 0.90695 0.13871 1.00000
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