material
NaO2
ID:
mp-614
DOI:
10.17188/1277767
Final Magnetic Moment4.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.887 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 eVThe 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. |
Density2.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaO2 |
Band Gap0.000 eVIn 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. |
Hermann MauguinPa3 [205] |
Hall-P 2ac 2ab 3 |
Point Groupm3 |
Crystal Systemcubic |
Band Structure
Density of States
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
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 152.5 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 213.5 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 152.5 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 129.4 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 152.5 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 215.7 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 215.7 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 30.5 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 43.1 |
| CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 52.8 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 274.5 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 152.5 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 172.5 |
| BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 211.3 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 91.5 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 244.0 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 335.5 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 86.3 |
| GaN (mp-804) | <1 1 1> | <1 1 0> | 302.0 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 158.5 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 215.7 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 244.0 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 172.5 |
| KCl (mp-23193) | <1 1 1> | <1 1 1> | 211.3 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 129.4 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 43.1 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 213.5 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 317.0 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 61.0 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 152.5 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 274.5 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 152.5 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 258.8 |
| CdS (mp-672) | <0 0 1> | <1 1 0> | 302.0 |
| CdS (mp-672) | <1 0 0> | <1 1 0> | 302.0 |
| CdS (mp-672) | <1 0 1> | <1 1 0> | 215.7 |
| CdS (mp-672) | <1 1 1> | <1 1 0> | 258.8 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 152.5 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 258.8 |
| LiF (mp-1138) | <1 1 1> | <1 1 1> | 211.3 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 335.5 |
| Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 211.3 |
| Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 274.5 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 152.5 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 258.8 |
| Ag (mp-124) | <1 1 1> | <1 1 1> | 211.3 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 52.8 |
| BN (mp-984) | <1 0 0> | <1 1 0> | 172.5 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 211.3 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 302.0 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| CrN2 (mp-1014993) | 0.1685 | 0.277 | 2 |
| ZnO2 (mp-8484) | 0.2080 | 0.143 | 2 |
| ThC2 (mp-10720) | 0.0602 | 0.387 | 2 |
| CdO2 (mp-2310) | 0.1398 | 0.064 | 2 |
| KO2 (mp-998916) | 0.1317 | 0.047 | 2 |
| CoAsS (mp-553946) | 0.6563 | 0.001 | 3 |
| AsPdS (mp-10848) | 0.6247 | 0.000 | 3 |
| Ca(HO)2 (mp-23879) | 0.6492 | 0.000 | 3 |
| Fe(HO)2 (mp-626680) | 0.6552 | 0.000 | 3 |
| FeCu3S8 (mp-685605) | 0.5307 | 0.020 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points11 |
U Values-- |
PseudopotentialsVASP PAW: O Na_pv |
Final Energy/Atom-4.5173 eV |
Corrected Energy-55.3754 eV
-55.3754 eV = -54.2076 eV (uncorrected energy) - 1.1678 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 87178
- 26582
Submitted by
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)