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Sm3(MnS)4

Alexandria ALEX

Alex-ID: agm009503547 · Space group: C2/m (#12)

Basic Information

Formula
Sm3(MnS)4
Alex-ID
agm009503547
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.21
ų
Cell a
3.7899
Å
Cell b
5.6318
Å
Cell c
11.3658
Å
α angle
85.54
°
β angle
80.43
°
γ angle
70.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(MnS)4
Sm
3.00 · 27.3%
Mn
4.00 · 36.4%
S
4.00 · 36.4%

Energy & Stability

Energy above hull
0.5413
eV/atom
Formation energy
-1.0145
eV/atom
Corrected total energy
-78.5186
eV
Raw total energy
-75.8648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
8.4037
Total magnetisation
9.0616
μB

Additional Information

Prototype ID

A3B4C4_487_spg2

Decomposition

Sm5S6 Sm2S3 Mn

Computed at

2024-07-06 03:54:06.544662

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: agm009503547).

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 agm009503547
data_agm009503547
_cell_length_a     3.78988
_cell_length_b     5.63177
_cell_length_c     11.36581
_cell_angle_alpha  85.53838
_cell_angle_beta   80.43406
_cell_angle_gamma  70.34444
_cell_volume       225.21434
_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 0.83184 0.56822 0.76715 1.00000
  Sm2 Sm 0.16816 0.43178 0.23285 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.29319 0.45382 0.95952 1.00000
  Mn2 Mn 0.70681 0.54618 0.04048 1.00000
  Mn3 Mn 0.33956 0.92228 0.39911 1.00000
  Mn4 Mn 0.66044 0.07772 0.60089 1.00000
  S1 S 0.51799 0.15393 0.80913 1.00000
  S2 S 0.68969 0.22253 0.39924 1.00000
  S3 S 0.31031 0.77747 0.60076 1.00000
  S4 S 0.48201 0.84607 0.19087 1.00000
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