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MnBi2(SO)2

Alexandria ALEX

Alex-ID: agm024440854 · Space group: C2/m (#12)

Basic Information

Formula
MnBi2(SO)2
Alex-ID
agm024440854
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.50
ų
Cell a
6.1888
Å
Cell b
6.1888
Å
Cell c
6.8040
Å
α angle
61.13
°
β angle
61.13
°
γ angle
36.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnBi2(SO)2
Mn
1.00 · 14.3%
Bi
2.00 · 28.6%
S
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3270
eV/atom
Corrected total energy
-44.3915
eV
Raw total energy
-39.9792
eV

Electronic Structure

Indirect band gap
0.6054
eV
Direct band gap
0.6872
eV
DOS at Fermi level
-0.0629
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C2D2_49_spg12

Decomposition

MnBi2(SO)2

Computed at

2024-09-06 18:02:38.863126

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: agm024440854).

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 agm024440854
data_agm024440854
_cell_length_a     6.18878
_cell_length_b     6.18878
_cell_length_c     6.80399
_cell_angle_alpha  61.12545
_cell_angle_beta   61.12545
_cell_angle_gamma  36.84128
_cell_volume       134.50218
_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 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.20458 0.20458 0.77033 1.00000
  Bi2 Bi 0.79542 0.79542 0.22967 1.00000
  S1 S 0.57951 0.57951 0.18662 1.00000
  S2 S 0.42049 0.42049 0.81338 1.00000
  O1 O 0.19830 0.19830 0.42405 1.00000
  O2 O 0.80170 0.80170 0.57595 1.00000
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