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Mn6BiS8

Alexandria ALEX

Alex-ID: agm072269447 · Space group: R-3 (#148)

Basic Information

Formula
Mn6BiS8
Alex-ID
agm072269447
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
235.09
ų
Cell a
6.1719
Å
Cell b
6.1719
Å
Cell c
6.1719
Å
α angle
90.34
°
β angle
90.34
°
γ angle
90.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6BiS8
Mn
6.00 · 40.0%
Bi
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-0.8164
eV/atom
Corrected total energy
-104.1634
eV
Raw total energy
-98.8557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
9.3505
Total magnetisation
1.4187
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Mn2S3 Bi MnS

Computed at

2024-10-11 18:34:41.120119

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: agm072269447).

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 agm072269447
data_agm072269447
_cell_length_a     6.17187
_cell_length_b     6.17187
_cell_length_c     6.17187
_cell_angle_alpha  90.34482
_cell_angle_beta   90.34482
_cell_angle_gamma  90.34482
_cell_volume       235.08612
_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 0.77167 0.58326 0.43485 1.00000
  Mn2 Mn 0.58326 0.43485 0.77167 1.00000
  Mn3 Mn 0.43485 0.77167 0.58326 1.00000
  Mn4 Mn 0.22833 0.41674 0.56515 1.00000
  Mn5 Mn 0.41674 0.56515 0.22833 1.00000
  Mn6 Mn 0.56515 0.22833 0.41674 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  S1 S 0.74773 0.74773 0.74773 1.00000
  S2 S 0.25227 0.25227 0.25227 1.00000
  S3 S 0.26911 0.62341 0.87423 1.00000
  S4 S 0.62341 0.87423 0.26911 1.00000
  S5 S 0.87423 0.26911 0.62341 1.00000
  S6 S 0.73089 0.37659 0.12577 1.00000
  S7 S 0.37659 0.12577 0.73089 1.00000
  S8 S 0.12577 0.73089 0.37659 1.00000
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