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MnBi2(SeO)2

Alexandria ALEX

Alex-ID: agm024143805 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
MnBi2(SeO)2
Alex-ID
agm024143805
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.88
ų
Cell a
6.1855
Å
Cell b
6.1855
Å
Cell c
7.0002
Å
α angle
62.00
°
β angle
62.00
°
γ angle
37.59
°

Composition

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

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-1.1143
eV/atom
Corrected total energy
-41.6290
eV
Raw total energy
-38.5435
eV

Electronic Structure

Indirect band gap
0.2163
eV
Direct band gap
0.3149
eV
DOS at Fermi level
0.0298
Total magnetisation
5.0013
μB

Additional Information

Prototype ID

AB2C2D2_66_spg71

Decomposition

Bi2SeO2 Bi2Se3 MnO

Computed at

2024-10-01 09:30:00.774126

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: agm024143805).

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 agm024143805
data_agm024143805
_cell_length_a     6.18551
_cell_length_b     6.18551
_cell_length_c     7.00022
_cell_angle_alpha  61.99780
_cell_angle_beta   61.99780
_cell_angle_gamma  37.59303
_cell_volume       141.88010
_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 0.20360 0.20360 0.75889 1.00000
  Bi2 Bi 0.79640 0.79640 0.24111 1.00000
  Se1 Se 0.57253 0.57253 0.18089 1.00000
  Se2 Se 0.42747 0.42747 0.81911 1.00000
  O1 O 0.19952 0.19952 0.42303 1.00000
  O2 O 0.80048 0.80048 0.57697 1.00000
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