material

NaNbO3

ID:

mp-3136

DOI:

10.17188/1205606


Tags: Sodium niobate Lueshite high Natroniobite Sodium niobate - HT Sodium niobate - LT Lueshite low High pressure experimental phase Lueshite intermediate Lueshite

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
Non-magnetic
Formation Energy / Atom
-2.821 eV

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

Energy Above Hull / Atom
0.041 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
4.22 g/cm3

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

Decomposes To
NaNbO3
Band Gap
1.525 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]
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.000 209.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.003 204.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.003 144.7
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.005 167.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.011 204.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.012 144.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.013 16.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.013 64.3
BN (mp-984) <1 0 1> <1 1 0> 0.016 181.9
Cu (mp-30) <1 1 0> <1 1 0> 0.027 204.6
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.027 295.5
TePb (mp-19717) <1 1 0> <1 1 0> 0.029 181.9
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.038 204.6
C (mp-66) <1 0 0> <1 0 0> 0.039 64.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.042 144.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.050 45.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.056 32.1
ZnO (mp-2133) <0 0 1> <1 1 1> 0.074 27.8
C (mp-48) <0 0 1> <1 1 1> 0.080 83.5
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.081 194.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.090 194.9
AlN (mp-661) <0 0 1> <1 1 1> 0.091 111.4
ZnO (mp-2133) <1 1 0> <1 1 0> 0.093 90.9
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.095 27.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.099 22.7
CdS (mp-672) <1 1 1> <1 0 0> 0.107 209.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.107 68.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.110 16.1
TiO2 (mp-390) <1 0 0> <1 1 1> 0.122 111.4
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.127 250.1
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.144 241.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.145 64.3
BN (mp-984) <1 1 0> <1 0 0> 0.171 337.6
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.173 321.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.176 250.1
Al (mp-134) <1 1 1> <1 1 1> 0.181 27.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.183 128.6
Si (mp-149) <1 1 0> <1 1 0> 0.188 250.1
Al (mp-134) <1 1 0> <1 1 0> 0.188 22.7
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.196 272.8
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.198 32.1
Al (mp-134) <1 0 0> <1 0 0> 0.209 16.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.214 209.0
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.216 318.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.229 45.5
CdS (mp-672) <1 0 0> <1 1 0> 0.243 204.6
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.271 113.7
ZnO (mp-2133) <1 0 0> <1 1 0> 0.272 159.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.274 64.3
Cu (mp-30) <1 0 0> <1 0 0> 0.275 64.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
402 71 71 0 0 0
71 402 71 0 0 0
71 71 402 0 0 0
0 0 0 71 0 0
0 0 0 0 71 0
0 0 0 0 0 71
Compliance Tensor Sij (10-12Pa-1)
2.6 -0.4 -0.4 0 0 0
-0.4 2.6 -0.4 0 0 0
-0.4 -0.4 2.6 0 0 0
0 0 0 14.1 0 0
0 0 0 0 14.1 0
0 0 0 0 0 14.1
Shear Modulus GV
109 GPa
Bulk Modulus KV
181 GPa
Shear Modulus GR
92 GPa
Bulk Modulus KR
181 GPa
Shear Modulus GVRH
100 GPa
Bulk Modulus KVRH
181 GPa
Elastic Anisotropy
0.92
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2ScSbO6 (mp-20709) 0.0003 2.196 4
Sr2GaSbO6 (mp-6065) 0.0004 0.039 4
YbBa2SbO6 (mp-14223) 0.0003 1.748 4
Ba2YSbO6 (mp-14226) 0.0003 2.084 4
Cs2LiYCl6 (mp-567652) 0.0003 0.000 4
La2O3 (mp-33032) 0.0003 0.900 2
Mn4N (mp-505622) 0.0003 0.000 2
Sr3N2 (mp-1013529) 0.0003 0.557 2
Ba3P2 (mp-1013551) 0.0003 0.447 2
Nd2O3 (mp-33029) 0.0003 0.930 2
KIO3 (mp-558843) 0.0003 0.206 3
ScBiO3 (mp-550008) 0.0003 0.357 3
InBiO3 (mp-545379) 0.0001 0.495 3
SrSnO3 (mp-546973) 0.0003 0.048 3
NaTaO3 (mp-4170) 0.0003 0.014 3
SrLaNbZnO6 (mp-41918) 0.0385 0.126 5
BaLaMgBiO6 (mp-41414) 0.0288 0.095 5
BaCaLaBiO6 (mp-39886) 0.0711 0.154 5
BaLaTaZnO6 (mp-42054) 0.0630 0.111 5
BaLaMgTaO6 (mp-40251) 0.0443 0.080 5
Ba3LaZnReWO12 (mp-705508) 0.6831 0.059 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: Na_pv Nb_pv O
Final Energy/Atom
-7.6459 eV
Corrected Energy
-322.6903 eV
-322.6903 eV = -305.8354 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 252485
  • 28585
  • 28569
  • 192408
  • 28578
  • 28579
  • 28570
  • 28581
  • 236890
  • 28576
  • 28584
  • 28573
  • 28568
  • 28567
  • 28564
  • 28565
  • 22064
  • 28575
  • 28590
  • 31867
  • 28583
  • 28588
  • 28586
  • 192407
  • 28589
  • 22065
  • 28577
  • 28587
  • 28582
  • 28574
  • 28566
  • 28571
  • 28572
  • 28580
Submitted by
User remarks:
  • High pressure experimental phase
  • Sodium niobate

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)