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Mn2SbS6

Alexandria ALEX

Alex-ID: agm005757315 · Space group: C2/m (#12)

Basic Information

Formula
Mn2SbS6
Alex-ID
agm005757315
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.16
ų
Cell a
3.4762
Å
Cell b
7.8292
Å
Cell c
8.3573
Å
α angle
110.20
°
β angle
102.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2SbS6
Mn
2.00 · 22.2%
Sb
1.00 · 11.1%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.8563
eV/atom
Corrected total energy
-54.9332
eV
Raw total energy
-50.9524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0554
eV
DOS at Fermi level
0.5518
Total magnetisation
4.9739
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

Mn2SbS6

Computed at

2023-07-09 16:27:19.924493

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: agm005757315).

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 agm005757315
data_agm005757315
_cell_length_a     3.47618
_cell_length_b     7.82924
_cell_length_c     8.35731
_cell_angle_alpha  110.19616
_cell_angle_beta   102.00355
_cell_angle_gamma  90.00000
_cell_volume       208.15985
_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
  Mn1 Mn 0.83055 0.65744 0.66111 1.00000
  Mn2 Mn 0.16945 0.34256 0.33889 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  S1 S 0.33247 0.86542 0.66493 1.00000
  S2 S 0.01710 0.25330 0.03421 1.00000
  S3 S 0.67902 0.55158 0.35805 1.00000
  S4 S 0.98290 0.74670 0.96579 1.00000
  S5 S 0.66753 0.13458 0.33507 1.00000
  S6 S 0.32098 0.44842 0.64195 1.00000
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