material

Na2O

ID:

mp-2352

DOI:

10.17188/1199567


Tags: Disodium oxide Sodium oxide

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
-1.454 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
2.35 g/cm3

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

Decomposes To
Stable
Band Gap
1.874 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
Fm3m [225]
Hall
-F 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 ↑ ↓

  • 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]
Au (mp-81) <1 0 0> <1 0 0> 0.000 156.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.001 281.7
C (mp-48) <0 0 1> <1 1 1> 0.005 162.7
Ag (mp-124) <1 0 0> <1 0 0> 0.006 156.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.010 62.6
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.012 44.3
Mg (mp-153) <1 0 0> <1 0 0> 0.013 250.4
Cu (mp-30) <1 1 0> <1 1 0> 0.015 354.2
InP (mp-20351) <1 0 0> <1 0 0> 0.015 281.7
BN (mp-984) <0 0 1> <1 0 0> 0.016 219.1
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.017 156.5
GaSe (mp-1943) <0 0 1> <1 1 1> 0.018 162.7
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.020 216.9
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.021 281.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.021 156.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.023 156.5
AlN (mp-661) <0 0 1> <1 1 1> 0.024 162.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.026 31.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.027 250.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.029 162.7
GaN (mp-804) <1 1 0> <1 1 0> 0.030 88.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.037 156.5
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.038 354.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.040 62.6
MgO (mp-1265) <1 1 1> <1 1 1> 0.040 216.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.046 88.5
Ag (mp-124) <1 1 0> <1 1 0> 0.047 265.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.049 62.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.050 156.5
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.050 132.8
GaN (mp-804) <1 1 1> <1 1 0> 0.057 309.9
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.065 162.7
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.068 162.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.070 132.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.070 62.6
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.072 44.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.075 281.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.078 250.4
Ni (mp-23) <1 0 0> <1 0 0> 0.081 62.6
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.081 93.9
GaN (mp-804) <1 0 0> <1 0 0> 0.083 250.4
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.090 219.1
Au (mp-81) <1 1 0> <1 1 0> 0.091 265.6
AlN (mp-661) <1 0 0> <1 1 0> 0.099 354.2
KCl (mp-23193) <1 1 1> <1 1 1> 0.099 216.9
KCl (mp-23193) <1 1 0> <1 1 0> 0.102 177.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.105 156.5
CdS (mp-672) <0 0 1> <1 1 0> 0.108 309.9
TiO2 (mp-390) <1 1 0> <1 1 0> 0.111 265.6
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.112 156.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
102 18 18 0 0 0
18 102 18 0 0 0
18 18 102 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
10.4 -1.5 -1.5 0 0 0
-1.5 10.4 -1.5 0 0 0
-1.5 -1.5 10.4 0 0 0
0 0 0 41.4 0 0
0 0 0 0 41.4 0
0 0 0 0 0 41.4
Shear Modulus GV
31 GPa
Bulk Modulus KV
46 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
0.38
Poisson's Ratio
0.23

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.27 -0.01 -0.00
-0.01 3.28 -0.00
-0.00 -0.00 3.27
Dielectric Tensor εij (total)
7.57 -0.01 -0.00
-0.01 7.57 -0.00
-0.00 -0.00 7.57
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.27
Polycrystalline dielectric constant εpoly
(total)
7.57
Refractive Index n
1.81
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: O Na_pv
Final Energy/Atom
-3.7405 eV
Corrected Energy
-11.9239 eV
-11.9239 eV = -11.2216 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 180570
  • 60435
  • 644917

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)