material

NaBiO3

ID:

mp-23054

DOI:

10.17188/1199199


Tags: Sodium bismuthate Sodium bismuthate(V)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.603 eV

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

Energy Above Hull / Atom
0.000 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
6.11 g/cm3

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

Decomposes To
Stable
Band Gap
1.088 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
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal

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]
MgO (mp-1265) <1 0 0> <1 0 1> 0.002 290.5
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.002 290.5
TiO2 (mp-390) <0 0 1> <1 0 1> 0.002 290.5
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.003 160.6
C (mp-48) <1 0 0> <0 0 1> 0.004 307.6
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.012 167.8
Au (mp-81) <1 1 1> <0 0 1> 0.013 363.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.013 28.0
BN (mp-984) <0 0 1> <0 0 1> 0.015 195.7
C (mp-48) <0 0 1> <0 0 1> 0.016 83.9
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.018 160.6
PbS (mp-21276) <1 0 0> <1 0 1> 0.018 290.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.019 195.7
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.020 278.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.021 28.0
C (mp-48) <1 0 1> <1 1 0> 0.022 160.6
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.031 185.4
Ni (mp-23) <1 0 0> <0 0 1> 0.037 195.7
Al (mp-134) <1 1 0> <1 0 0> 0.038 92.7
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.043 92.7
NaCl (mp-22862) <1 1 0> <1 0 0> 0.053 92.7
Ag (mp-124) <1 1 1> <0 0 1> 0.053 363.5
Al (mp-134) <1 1 1> <0 0 1> 0.055 28.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.059 307.6
TePb (mp-19717) <1 1 0> <1 0 0> 0.062 185.4
CdTe (mp-406) <1 1 0> <1 0 0> 0.070 185.4
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.073 92.7
TiO2 (mp-390) <1 0 0> <0 0 1> 0.074 111.8
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.075 185.4
InSb (mp-20012) <1 1 0> <1 0 0> 0.079 185.4
Ni (mp-23) <1 1 0> <0 0 1> 0.080 139.8
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.082 363.5
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.089 92.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.089 335.5
GaAs (mp-2534) <1 1 0> <1 0 0> 0.094 92.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.098 307.6
Mg (mp-153) <1 1 1> <0 0 1> 0.099 363.5
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.100 195.7
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.101 92.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.104 195.7
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.106 278.1
AlN (mp-661) <0 0 1> <0 0 1> 0.110 111.8
NaCl (mp-22862) <1 0 0> <0 0 1> 0.115 223.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.121 195.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.123 111.8
ZnO (mp-2133) <1 1 1> <1 0 1> 0.135 96.8
Ni (mp-23) <1 1 1> <0 0 1> 0.136 83.9
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.136 278.1
Ge (mp-32) <1 1 0> <1 0 0> 0.136 92.7
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.151 55.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
144 70 22 5 -2 0
70 144 22 -5 2 0
22 22 68 0 0 0
5 -5 0 15 0 2
-2 2 0 0 15 5
0 0 0 2 5 37
Compliance Tensor Sij (10-12Pa-1)
9.6 -4.6 -1.6 -4.2 1.6 0
-4.6 9.6 -1.6 4.2 -1.6 0
-1.6 -1.6 15.8 0 0 0
-4.2 4.2 0 67.4 0 -3.2
1.6 -1.6 0 0 67.4 -8.4
0 0 0 -3.2 -8.4 28.4
Shear Modulus GV
30 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
1.78
Poisson's Ratio
0.30

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.78 -0.22 -0.65
-0.22 4.96 -0.44
-0.65 -0.44 3.80
Dielectric Tensor εij (total)
11.27 -0.60 -1.77
-0.60 11.75 -1.19
-1.77 -1.19 8.61
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.52
Polycrystalline dielectric constant εpoly
(total)
10.54
Refractive Index n
2.13
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
38
U Values
--
Pseudopotentials
VASP PAW: O Na_pv Bi
Final Energy/Atom
-5.1819 eV
Corrected Energy
-56.0326 eV
-56.0326 eV = -51.8188 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 91776
  • 27553

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)