material

NaNbO3

ID:

mp-3671

DOI:

10.17188/1207217


Tags: Sodium niobate(V) - LT Sodium niobate(V) Sodium niobate

Material Details

Final Magnetic Moment
0.013 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
-2.842 eV

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

Energy Above Hull / Atom
0.014 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
4.36 g/cm3

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

Decomposes To
NaNbO3
Band Gap
2.357 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
Pbcm [57]
Hall
-P 2c 2b
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

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]
YAlO3 (mp-3792) <1 1 0> <0 1 1> 0.011 280.1
Mg (mp-153) <1 0 0> <1 1 0> 0.015 250.3
GaN (mp-804) <1 1 0> <0 1 0> 0.018 87.8
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.024 87.8
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.025 280.1
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.033 159.2
GaN (mp-804) <1 0 0> <1 1 0> 0.047 250.3
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.048 250.3
GaSe (mp-1943) <0 0 1> <1 0 1> 0.049 189.4
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.059 159.2
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.069 87.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.070 254.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.072 350.2
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.076 31.8
Ni (mp-23) <1 0 0> <0 0 1> 0.081 159.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.086 159.2
KCl (mp-23193) <1 1 0> <0 1 0> 0.087 175.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.088 31.8
CdS (mp-672) <1 0 0> <0 0 1> 0.089 318.4
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.090 250.3
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.092 286.5
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.092 159.2
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.095 186.7
C (mp-48) <0 0 1> <0 0 1> 0.102 254.7
CdS (mp-672) <1 0 1> <0 1 0> 0.107 263.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.109 350.2
InP (mp-20351) <1 0 0> <0 1 1> 0.110 280.1
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.111 125.1
WS2 (mp-224) <1 1 1> <0 0 1> 0.111 159.2
CsI (mp-614603) <1 0 0> <1 1 0> 0.115 125.1
C (mp-66) <1 1 1> <0 0 1> 0.120 350.2
WS2 (mp-224) <1 1 0> <0 0 1> 0.124 159.2
BN (mp-984) <1 0 0> <0 0 1> 0.128 95.5
ZnO (mp-2133) <1 0 0> <0 0 1> 0.130 191.0
BN (mp-984) <0 0 1> <0 0 1> 0.130 191.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.134 318.4
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.152 250.3
Mg (mp-153) <1 1 0> <0 1 0> 0.154 87.8
Au (mp-81) <1 0 0> <0 0 1> 0.166 159.2
CdS (mp-672) <0 0 1> <0 0 1> 0.177 318.4
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.186 222.8
C (mp-48) <1 0 1> <1 1 1> 0.192 258.2
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.198 222.8
BN (mp-984) <1 0 1> <0 0 1> 0.201 222.8
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.205 87.8
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.210 284.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.210 254.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.218 31.8
ZnO (mp-2133) <1 1 0> <1 0 0> 0.228 89.2
C (mp-48) <1 1 0> <0 1 0> 0.231 263.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
168 70 48 0 0 0
70 230 48 0 0 0
48 48 190 0 0 0
0 0 0 70 0 0
0 0 0 0 30 0
0 0 0 0 0 70
Compliance Tensor Sij (10-12Pa-1)
7.1 -1.9 -1.3 0 0 0
-1.9 5.1 -0.8 0 0 0
-1.3 -0.8 5.8 0 0 0
0 0 0 14.3 0 0
0 0 0 0 32.9 0
0 0 0 0 0 14.2
Shear Modulus GV
62 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
100 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
101 GPa
Elastic Anisotropy
0.67
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca3V2O7 (mvc-3680) 0.5417 0.092 3
NbAgO3 (mp-5537) 0.2809 0.038 3
NaNbO3 (mp-558920) 0.5095 0.014 3
TiCdO3 (mp-20940) 0.4937 0.040 3
NaNbO3 (mp-4681) 0.3797 0.013 3
SrNb2Bi2O9 (mp-23614) 0.5792 0.000 4
CaTaNO2 (mp-556340) 0.5497 0.010 4
PrTi2ZnO6 (mvc-9314) 0.5182 0.128 4
PrV2ZnO6 (mvc-9662) 0.5363 0.236 4
PrZn(CoO3)2 (mvc-9664) 0.5608 0.108 4
Na9Sr2Nd9Ti20O60 (mp-694961) 0.5324 0.000 5
Na3DyTi2Nb2O12 (mp-689927) 0.4415 0.007 5
Na3HoTi2Nb2O12 (mp-676988) 0.4862 0.009 5
NaLaMnWO6 (mp-25027) 0.5499 0.114 5
LaMgCrNiO6 (mvc-9871) 0.5316 0.423 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

NaNbO3 was synthesized by two different routes, one using metallic niobium powder, and another using niobium oxide (Nb2O5) powder. In both routes an aqueous sodium hydroxide solution was used to hydro [...]
A solid-state reaction method was used to prepare the BaTiO3Bi(Zn1/2Ti1/2)O3NaNbO3 solid solutions from BaCO3 (99.8%), Bi2O3 (99.9%), Na2CO3 (99.5%), ZnO (99.9%), Nb2O5 (99.9%), and TiO2 (99.0 [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition NaNbO3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Na_pv Nb_pv O
Final Energy/Atom
-7.6724 eV
Corrected Energy
-323.7511 eV
-323.7511 eV = -306.8961 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 252480
  • 250257
  • 190165
  • 23239
  • 97669
  • 247310
  • 89317
  • 247312
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User remarks:
  • Sodium niobate(V) - LT

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)