material

NaNbO2

ID:

mp-3744

DOI:

10.17188/1207362


Tags: Sodium dioxoniobate(III) Sodium niobate(III)

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
-2.538 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
5.41 g/cm3

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

Decomposes To
Stable
Band Gap
1.385 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 29282 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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.

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]
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.014 279.4
WS2 (mp-224) <1 0 0> <1 1 0> 0.015 181.8
CdS (mp-672) <1 0 1> <0 0 1> 0.021 163.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.022 100.9
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.024 217.3
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.026 194.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.039 31.0
SiC (mp-11714) <1 0 1> <0 0 1> 0.039 163.0
InP (mp-20351) <1 0 0> <0 0 1> 0.046 248.4
AlN (mp-661) <0 0 1> <0 0 1> 0.051 100.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.062 23.3
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.071 240.6
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.076 139.7
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.081 256.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.091 31.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.097 310.5
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.100 225.1
KP(HO2)2 (mp-23959) <0 1 0> <1 1 1> 0.103 305.5
Ni (mp-23) <1 1 1> <0 0 1> 0.109 147.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.111 70.0
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.112 217.3
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.113 279.4
CdTe (mp-406) <1 0 0> <0 0 1> 0.114 310.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.122 100.9
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.127 209.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.148 100.9
KCl (mp-23193) <1 1 1> <0 0 1> 0.157 69.9
GaN (mp-804) <1 1 0> <0 0 1> 0.157 201.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.160 100.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.168 23.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.176 194.1
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.176 318.3
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.182 174.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.183 194.1
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.183 279.4
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.192 124.2
WS2 (mp-224) <1 1 1> <0 0 1> 0.196 240.6
ZnO (mp-2133) <1 0 1> <1 0 0> 0.199 139.9
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.206 163.0
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.217 314.9
Cu (mp-30) <1 1 0> <0 0 1> 0.219 93.1
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.223 248.4
C (mp-48) <1 0 0> <0 0 1> 0.234 209.6
BN (mp-984) <0 0 1> <0 0 1> 0.238 69.9
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.240 232.9
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.240 318.3
PbS (mp-21276) <1 0 0> <0 0 1> 0.243 248.4
Au (mp-81) <1 1 0> <0 0 1> 0.244 124.2
TiO2 (mp-390) <1 1 0> <0 0 1> 0.248 318.3
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.249 181.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
349 103 50 0 0 0
103 349 50 0 0 0
50 50 242 0 0 0
0 0 0 69 0 0
0 0 0 0 69 0
0 0 0 0 0 123
Compliance Tensor Sij (10-12Pa-1)
3.2 -0.9 -0.5 0 0 0
-0.9 3.2 -0.5 0 0 0
-0.5 -0.5 4.3 0 0 0
0 0 0 14.4 0 0
0 0 0 0 14.4 0
0 0 0 0 0 8.2
Shear Modulus GV
101 GPa
Bulk Modulus KV
149 GPa
Shear Modulus GR
93 GPa
Bulk Modulus KR
142 GPa
Shear Modulus GVRH
97 GPa
Bulk Modulus KVRH
146 GPa
Elastic Anisotropy
0.50
Poisson's Ratio
0.23

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
10.55 0.00 0.00
0.00 10.55 0.00
0.00 0.00 3.50
Dielectric Tensor εij (total)
13.81 0.00 0.00
0.00 13.81 0.00
0.00 0.00 5.96
Polycrystalline dielectric constant εpoly
(electronic contribution)
8.20
Polycrystalline dielectric constant εpoly
(total)
11.20
Refractive Index n
2.86
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mn2SbTe (mp-675433) 0.4655 0.266 3
NaNbS2 (mp-7937) 0.4632 0.000 3
Ca3SiBr2 (mp-567974) 0.2906 0.276 3
TlCdS2 (mp-998928) 0.4035 0.207 3
MgMoN2 (mp-864954) 0.4342 0.000 3
Na3Ni2SbO6 (mp-971678) 0.6161 0.000 4
Li8Mn(FeO4)3 (mp-766973) 0.6418 0.073 4
Na2Li(NiO2)3 (mp-773956) 0.5834 0.031 4
Na3Co2SbO6 (mp-19087) 0.6424 0.000 4
Li8Mn3CrO12 (mp-765119) 0.6371 0.107 4
MoN (mp-1078389) 0.4216 0.010 2
ReC (mp-1079494) 0.3916 0.636 2
TiO (mp-754333) 0.4447 0.132 2
MoN (mp-1065394) 0.4445 0.014 2
NbN (mp-15799) 0.4426 0.206 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.6333 0.005 5
Na (mp-999501) 0.5215 0.114 1
Xe (mp-979286) 0.6118 0.006 1
N2 (mp-1061298) 0.7108 0.000 1
Te (mp-570459) 0.6918 0.044 1
Sb (mp-104) 0.7165 0.000 1
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
-7.5142 eV
Corrected Energy
-62.9229 eV
-62.9229 eV = -60.1137 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 73111
  • 300244
  • 29282
Submitted by
User remarks:
  • Sodium niobate(III)

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)