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Mn(BiS2)2

Alexandria ALEX

Alex-ID: agm096457640 · Space group: Cm (#8)

Basic Information

Formula
Mn(BiS2)2
Alex-ID
agm096457640
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
192.16
ų
Cell a
4.0263
Å
Cell b
6.5467
Å
Cell c
7.6738
Å
α angle
80.28
°
β angle
105.23
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(BiS2)2
Mn
1.00 · 14.3%
Bi
2.00 · 28.6%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-0.7281
eV/atom
Corrected total energy
-38.5381
eV
Raw total energy
-35.8843
eV

Electronic Structure

Indirect band gap
0.5033
eV
Direct band gap
0.6588
eV
DOS at Fermi level
-0.0269
Total magnetisation
5.0001
μB

Additional Information

Prototype ID

AB2C4_163_spg139

Decomposition

Mn2S3 Bi2S3 Bi

Computed at

2025-04-11 13:30:05

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: agm096457640).

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 agm096457640
data_agm096457640
_cell_length_a     4.02632
_cell_length_b     6.54667
_cell_length_c     7.67377
_cell_angle_alpha  80.27680
_cell_angle_beta   105.22944
_cell_angle_gamma  90.03501
_cell_volume       192.16193
_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 0.17180 0.49266 0.84484 1.00000
  Bi1 Bi 0.77264 0.05967 0.04498 1.00000
  Bi2 Bi 0.51350 0.99067 0.52664 1.00000
  S1 S 0.66511 0.69303 0.83083 1.00000
  S2 S 0.93298 0.79097 0.36633 1.00000
  S3 S 0.11221 0.18116 0.72379 1.00000
  S4 S 0.33176 0.29184 0.16258 1.00000
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