material

MnBiO3

ID:

mp-25035

DOI:

10.17188/1200436


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

Material Details

Final Magnetic Moment
32.000 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
-1.821 eV

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

Energy Above Hull / Atom
0.027 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
8.10 g/cm3

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

Decomposes To
Mn2BiO5 + Bi2O3 + Mn3O4
Band Gap
0.456 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

Band Structure

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

sign indicates spin ↑ ↓

  • 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.

Apply Gaussian smoothing:

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

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
214 75 87 0 7 0
75 147 58 0 -8 0
87 58 166 0 -6 0
0 0 0 52 0 4
7 -8 -6 0 52 0
0 0 0 4 0 49
Compliance Tensor Sij (10-12Pa-1)
6.7 -2.4 -2.7 0 -1.6 0
-2.4 8.8 -1.7 0 1.6 0
-2.7 -1.7 8.1 0 1 0
0 0 0 19.2 0 -1.6
-1.6 1.6 1 0 20 0
0 0 0 -1.6 0 20.4
Shear Modulus GV
51 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
102 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
105 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
4
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Mn_pv Bi O
Final Energy/Atom
-6.6335 eV
Corrected Energy
-295.6433 eV
-295.6433 eV = -265.3415 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 13.4468 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 181382
  • 181383
  • 181384
  • 56842
  • 245299
  • 245300
  • 159862
  • 159863

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)