material

BaNbO3
ID:

mp-3020
DOI:

10.17188/1204615

Tags: Barium niobate(IV)

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
NM
Formation Energy / Atom
-3.173 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
6.44 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

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

sign indicates spin ↑ ↓

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.

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]
TePb (mp-19717) <1 0 0> <1 0 0> 0.000 86.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.002 219.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.002 155.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.004 155.3
Ag (mp-124) <1 1 1> <1 1 1> 0.008 29.9
Ag (mp-124) <1 1 0> <1 1 0> 0.008 24.4
Ag (mp-124) <1 0 0> <1 0 0> 0.008 17.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.008 86.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.012 310.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.012 119.6
GaP (mp-2490) <1 1 1> <1 1 1> 0.013 209.3
GaSb (mp-1156) <1 1 0> <1 1 0> 0.014 219.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.015 155.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.021 138.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.024 224.4
SiC (mp-11714) <1 0 0> <1 1 0> 0.025 219.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.032 219.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.033 155.3
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.048 209.3
Au (mp-81) <1 1 1> <1 1 1> 0.058 29.9
Au (mp-81) <1 1 0> <1 1 0> 0.058 24.4
Au (mp-81) <1 0 0> <1 0 0> 0.061 17.3
Te2W (mp-22693) <0 1 1> <1 1 0> 0.071 292.9
C (mp-48) <1 0 1> <1 1 0> 0.073 317.3
GaTe (mp-542812) <1 0 1> <1 1 0> 0.078 97.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.081 138.1
Si (mp-149) <1 1 1> <1 1 1> 0.083 209.3
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.091 209.3
Cu (mp-30) <1 1 1> <1 1 1> 0.093 89.7
Cu (mp-30) <1 1 0> <1 1 0> 0.094 73.2
Mg (mp-153) <1 0 1> <1 0 0> 0.095 207.1
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.104 120.8
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.119 219.7
SiC (mp-11714) <1 1 0> <1 1 0> 0.121 219.7
SiC (mp-11714) <1 0 1> <1 0 0> 0.123 258.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.124 155.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.129 219.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.134 155.3
C (mp-66) <1 1 1> <1 1 1> 0.143 89.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.143 86.3
C (mp-66) <1 1 0> <1 1 0> 0.145 73.2
GaN (mp-804) <1 1 1> <1 0 0> 0.147 276.1
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.152 73.2
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.166 155.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.167 224.4
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.169 89.7
TiO2 (mp-390) <1 0 0> <1 0 0> 0.181 258.9
C (mp-48) <1 1 1> <1 1 0> 0.185 170.9
GaSe (mp-1943) <0 0 1> <1 1 1> 0.190 89.7
Mg (mp-153) <1 1 1> <1 0 0> 0.194 276.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
313 95 95 0 0 0
95 313 95 0 0 0
95 95 313 0 0 0
0 0 0 78 0 0
0 0 0 0 78 0
0 0 0 0 0 78
Compliance Tensor Sij (10-12Pa-1)
3.7 -0.9 -0.9 0 0 0
-0.9 3.7 -0.9 0 0 0
-0.9 -0.9 3.7 0 0 0
0 0 0 12.7 0 0
0 0 0 0 12.7 0
0 0 0 0 0 12.7
Shear Modulus GV
91 GPa
Bulk Modulus KV
167 GPa
Shear Modulus GR
88 GPa
Bulk Modulus KR
167 GPa
Shear Modulus GVRH
90 GPa
Bulk Modulus KVRH
167 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
1304.85 0.00 0.00
0.00 1304.85 0.00
0.00 0.00 1304.85
Dielectric Tensor εij (total)
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
Polycrystalline dielectric constant εpoly
(total)
Refractive Index n
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaSiO3 (mp-5893) 0.0000 0.245 3
Ba3AsN (mp-1013734) 0.0000 0.079 3
Ca3SbP (mp-1013550) 0.0000 0.000 3
TaSnO3 (mp-8074) 0.0000 0.323 3
SrHfO3 (mp-4551) 0.0000 0.033 3
Ba2VFeO6 (mp-1096778) 0.0000 2.427 4
Ba2ScSbO6 (mp-20709) 0.0000 2.193 4
Ba2YbSbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.746 4
Sr3Sb2 (mp-1013583) 0.0000 0.379 2
Ba3Bi2 (mp-1013736) 0.0000 0.388 2
Ca3P2 (mp-1013547) 0.0000 0.148 2
Sr3As2 (mp-1013559) 0.0000 0.370 2
Ba3As2 (mp-1013560) 0.0000 0.415 2
BaLaMgBiO6 (mp-41414) 0.0488 0.095 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.007 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.036 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: O Nb_pv Ba_sv
Final Energy/Atom
-8.1369 eV
Corrected Energy
-42.7912 eV
-42.7912 eV = -40.6843 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 50275
  • 150792
Submitted by
User remarks:
  • Barium niobate(IV)

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)