material

MnBiO3
ID:

mp-23477
Tags: Bismuth trioxomanganate Bismuth trioxomanganate - HT Bismuth manganate(III) Bismuth manganate Bismuth trioxomanganate - LT

Material Details

Final Magnetic Moment
4.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-1.818 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.028 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
8.01 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Mn2BiO5 + Mn3O4 + Bi2O3
Band Gap
1.570 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 183902 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC†
* Topological insulator
† No Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

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0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
TeO2 (mp-2125) <0 0 1> <1 0 -1> 0.002 64.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.012 328.2
TbScO3 (mp-31119) <1 1 0> <1 1 1> 0.016 127.4
AlN (mp-661) <0 0 1> <0 0 1> 0.025 109.4
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.031 273.5
DyScO3 (mp-31120) <1 1 0> <1 1 1> 0.031 127.4
Bi2Te3 (mp-34202) <0 0 1> <1 0 -1> 0.032 257.9
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.034 218.8
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.035 328.2
C (mp-48) <0 0 1> <1 0 0> 0.038 110.3
C (mp-66) <1 0 0> <1 1 1> 0.042 127.4
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.043 88.9
GdScO3 (mp-5690) <1 1 0> <1 1 1> 0.049 127.4
GdScO3 (mp-5690) <1 0 1> <1 1 -1> 0.054 111.7
WSe2 (mp-1821) <0 0 1> <1 0 -1> 0.059 193.4
MoSe2 (mp-1634) <0 0 1> <1 0 -1> 0.059 193.4
SiC (mp-8062) <1 0 0> <1 1 0> 0.062 213.2
GaN (mp-804) <1 0 0> <1 1 1> 0.064 254.8
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.076 266.8
Ag (mp-124) <1 0 0> <0 0 1> 0.079 328.2
BN (mp-984) <1 0 0> <1 0 -1> 0.083 193.4
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.090 254.8
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.091 254.8
Au (mp-81) <1 0 0> <0 0 1> 0.102 328.2
WS2 (mp-224) <0 0 1> <1 0 1> 0.105 88.9
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.106 88.9
GaN (mp-804) <1 1 0> <1 0 1> 0.106 88.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.108 54.7
GdScO3 (mp-5690) <0 0 1> <1 0 -1> 0.111 64.5
NaCl (mp-22862) <1 0 0> <1 0 -1> 0.121 64.5
GaN (mp-804) <0 0 1> <1 0 1> 0.124 88.9
ZnO (mp-2133) <1 1 1> <1 1 1> 0.127 127.4
TiO2 (mp-2657) <1 0 1> <1 0 -1> 0.131 129.0
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.132 164.1
KTaO3 (mp-3614) <1 0 0> <1 0 -1> 0.135 64.5
SiO2 (mp-6930) <1 1 0> <1 0 -1> 0.140 193.4
C (mp-48) <1 1 1> <1 0 1> 0.141 266.8
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.150 273.5
BaTiO3 (mp-5986) <0 0 1> <1 0 -1> 0.150 64.5
TiO2 (mp-390) <0 0 1> <1 0 -1> 0.159 129.0
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.163 88.9
Al (mp-134) <1 0 0> <1 0 -1> 0.168 64.5
CdS (mp-672) <0 0 1> <0 0 1> 0.172 109.4
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.172 54.7
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.177 88.9
TiO2 (mp-390) <1 0 0> <0 0 1> 0.179 109.4
Mg (mp-153) <0 0 1> <1 0 -1> 0.180 193.4
Al (mp-134) <1 1 0> <0 0 1> 0.183 273.5
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.189 91.2
ZnO (mp-2133) <1 1 0> <1 0 1> 0.192 88.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ScBiO3 (mp-555313) 0.3957 0.034 3
ScBiO3 (mp-555769) 0.3561 0.034 3
CrBiO3 (mp-24902) 0.2448 0.023 3
Cd3TeO6 (mp-14243) 0.4335 0.000 3
MnBiO3 (mp-565690) 0.0655 0.028 3
Ca2TaWO6 (mvc-5962) 0.3547 0.105 4
MnCo(BiO3)2 (mp-554444) 0.1645 0.029 4
MnNi(BiO3)2 (mp-25020) 0.2347 0.023 4
Ca2CrWO6 (mvc-5908) 0.3626 0.034 4
Ca2MoWO6 (mvc-5988) 0.3625 0.026 4
Pb3O4 (mp-636813) 0.5385 0.038 2
Pb2O3 (mp-20078) 0.5076 0.009 2
Mn5O8 (mp-18922) 0.5059 0.009 2
Te2Ir (mp-1551) 0.6195 0.006 2
Mn5O8 (mp-715008) 0.5049 0.009 2
SrLaMnMoO6 (mp-690552) 0.4390 0.050 5
Sr5La3Mn4(WO6)4 (mp-694898) 0.4166 0.038 5
CaLaTaCrO6 (mvc-10008) 0.4629 0.035 5
LaMgFeCuO6 (mvc-8936) 0.4302 0.092 5
Li4Cr2TeWO12 (mp-775566) 0.4515 0.080 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Mn_pv Bi O
Final Energy/Atom
-6.6394 eV
Corrected Energy
-147.9380 eV
-147.9380 eV = -132.7871 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 6.7234 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 193189
  • 238291
  • 193188
  • 183903
  • 181382
  • 183904
  • 183902
  • 181384
  • 56842
  • 181383
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User remarks:
  • Bismuth manganate

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)