MnBiO3
Alexandria ALEXAlex-ID: agm003274232 · Space group: Pmn2_1 (#31)
Basic Information
Formula
MnBiO3
Alex-ID
agm003274232
Elements
3
Sites
80
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
1,022.12
ų
Cell a
5.6078
Å
Cell b
11.4812
Å
Cell c
15.8754
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MnBiO3
Mn
16.00 · 20.0%
Bi
16.00 · 20.0%
O
48.00 · 60.0%
Energy & Stability
Energy above hull
0.0273
eV/atom
Formation energy
-1.8040
eV/atom
Corrected total energy
-591.1226
eV
Raw total energy
-530.5191
eV
Electronic Structure
Indirect band gap
0.0123
eV
Direct band gap
0.0929
eV
DOS at Fermi level
8.4350
Total magnetisation
64.0000
μB
Additional Information
Prototype ID
ABC3_666_spg31
Decomposition
Mn2BiO5 Mn3O4 Bi2O3
Computed at
2022-05-08 08:11:49.658077
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: agm003274232).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003274232
data_agm003274232
_cell_length_a 5.60779
_cell_length_b 11.48118
_cell_length_c 15.87537
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1022.12000
_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 0.49725 0.12865 0.62572 1.00000
Mn2 Mn 0.49725 0.12865 0.37428 1.00000
Mn3 Mn 0.50275 0.62865 0.87428 1.00000
Mn4 Mn 0.50275 0.62865 0.12572 1.00000
Mn5 Mn 0.98531 0.38350 0.37521 1.00000
Mn6 Mn 0.98531 0.38350 0.62479 1.00000
Mn7 Mn 0.01469 0.88350 0.12479 1.00000
Mn8 Mn 0.01469 0.88350 0.87521 1.00000
Mn9 Mn 0.99985 0.38179 0.12461 1.00000
Mn10 Mn 0.99985 0.38179 0.87539 1.00000
Mn11 Mn 0.00015 0.88179 0.37539 1.00000
Mn12 Mn 0.00015 0.88179 0.62461 1.00000
Mn13 Mn 0.50508 0.63023 0.37338 1.00000
Mn14 Mn 0.50508 0.63023 0.62662 1.00000
Mn15 Mn 0.49492 0.13023 0.12662 1.00000
Mn16 Mn 0.49492 0.13023 0.87338 1.00000
Bi1 Bi 0.96578 0.62301 0.50000 1.00000
Bi2 Bi 0.03422 0.12301 0.00000 1.00000
Bi3 Bi 0.52234 0.36427 0.50000 1.00000
Bi4 Bi 0.47766 0.86427 0.00000 1.00000
Bi5 Bi 0.46293 0.89013 0.50000 1.00000
Bi6 Bi 0.53707 0.39013 0.00000 1.00000
Bi7 Bi 0.02414 0.14967 0.50000 1.00000
Bi8 Bi 0.97586 0.64967 0.00000 1.00000
Bi9 Bi 0.01813 0.63446 0.26297 1.00000
Bi10 Bi 0.01813 0.63446 0.73703 1.00000
Bi11 Bi 0.98187 0.13446 0.23703 1.00000
Bi12 Bi 0.98187 0.13446 0.76297 1.00000
Bi13 Bi 0.54478 0.38432 0.23600 1.00000
Bi14 Bi 0.54478 0.38432 0.76400 1.00000
Bi15 Bi 0.45522 0.88432 0.26400 1.00000
Bi16 Bi 0.45522 0.88432 0.73600 1.00000
O1 O 0.24750 0.01860 0.65805 1.00000
O2 O 0.24750 0.01860 0.34195 1.00000
O3 O 0.75250 0.51860 0.84195 1.00000
O4 O 0.75250 0.51860 0.15805 1.00000
O5 O 0.55762 0.16600 0.74688 1.00000
O6 O 0.55762 0.16600 0.25312 1.00000
O7 O 0.44238 0.66600 0.75312 1.00000
O8 O 0.44238 0.66600 0.24688 1.00000
O9 O 0.30732 0.78902 0.38521 1.00000
O10 O 0.30732 0.78902 0.61479 1.00000
O11 O 0.69268 0.28902 0.11479 1.00000
O12 O 0.69268 0.28902 0.88521 1.00000
O13 O 0.71709 0.48714 0.34919 1.00000
O14 O 0.71709 0.48714 0.65081 1.00000
O15 O 0.28291 0.98714 0.15081 1.00000
O16 O 0.28291 0.98714 0.84919 1.00000
O17 O 0.20773 0.53890 0.37009 1.00000
O18 O 0.20773 0.53890 0.62991 1.00000
O19 O 0.79227 0.03890 0.12991 1.00000
O20 O 0.79227 0.03890 0.87009 1.00000
O21 O 0.22904 0.26527 0.40572 1.00000
O22 O 0.22904 0.26527 0.59428 1.00000
O23 O 0.77096 0.76527 0.09428 1.00000
O24 O 0.77096 0.76527 0.90572 1.00000
O25 O 0.72997 0.24659 0.40972 1.00000
O26 O 0.72997 0.24659 0.59028 1.00000
O27 O 0.27003 0.74659 0.09028 1.00000
O28 O 0.27003 0.74659 0.90972 1.00000
O29 O 0.96330 0.33958 0.25248 1.00000
O30 O 0.96330 0.33958 0.74752 1.00000
O31 O 0.03670 0.83958 0.24752 1.00000
O32 O 0.03670 0.83958 0.75248 1.00000
O33 O 0.19072 0.21985 0.12534 1.00000
O34 O 0.19072 0.21985 0.87466 1.00000
O35 O 0.80928 0.71985 0.37466 1.00000
O36 O 0.80928 0.71985 0.62534 1.00000
O37 O 0.27291 0.48092 0.13456 1.00000
O38 O 0.27291 0.48092 0.86544 1.00000
O39 O 0.72709 0.98092 0.36544 1.00000
O40 O 0.72709 0.98092 0.63456 1.00000
O41 O 0.94306 0.41155 0.00000 1.00000
O42 O 0.05694 0.91155 0.50000 1.00000
O43 O 0.43688 0.08765 0.50000 1.00000
O44 O 0.56312 0.58765 0.00000 1.00000
O45 O 0.56249 0.61031 0.50000 1.00000
O46 O 0.43751 0.11031 0.00000 1.00000
O47 O 0.93955 0.42713 0.50000 1.00000
O48 O 0.06045 0.92713 0.00000 1.00000
