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Sm3Mn2S3

Alexandria ALEX

Alex-ID: agm009701136 · Space group: Pmmm (#47)

Basic Information

Formula
Sm3Mn2S3
Alex-ID
agm009701136
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
177.09
ų
Cell a
3.6591
Å
Cell b
5.6311
Å
Cell c
8.5947
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Mn2S3
Sm
3.00 · 37.5%
Mn
2.00 · 25.0%
S
3.00 · 37.5%

Energy & Stability

Energy above hull
0.7993
eV/atom
Formation energy
-0.9624
eV/atom
Corrected total energy
-52.5910
eV
Raw total energy
-50.6006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
6.6039
Total magnetisation
7.4144
μB

Additional Information

Prototype ID

A2B3C3_1533_spg47

Decomposition

Mn SmS

Computed at

2024-06-01 20:47:46.722850

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: agm009701136).

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 agm009701136
data_agm009701136
_cell_length_a     3.65907
_cell_length_b     5.63115
_cell_length_c     8.59470
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.09184
_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 0.50000 0.50000 0.73011 1.00000
  Sm2 Sm 0.50000 0.50000 0.26989 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.68561 1.00000
  Mn2 Mn 0.00000 0.00000 0.31439 1.00000
  S1 S 0.50000 0.00000 0.50000 1.00000
  S2 S 0.00000 0.50000 0.00000 1.00000
  S3 S 0.00000 0.50000 0.50000 1.00000
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