material
Na4Zr2(SiO4)3
ID:
mp-6150
DOI:
10.17188/1277800
Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-3.138 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.321 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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
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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] |
|---|---|---|---|
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 226.0 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 226.0 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 226.0 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 301.3 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 75.3 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 75.3 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 226.0 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 226.0 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 301.3 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 301.3 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 75.3 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 150.7 |
| InSb (mp-20012) | <1 1 1> | <0 0 1> | 75.3 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 75.3 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 301.3 |
| MgO (mp-1265) | <1 1 1> | <0 0 1> | 226.0 |
| SiC (mp-11714) | <0 0 1> | <0 0 1> | 75.3 |
| C (mp-48) | <1 0 1> | <0 0 1> | 301.3 |
| C (mp-48) | <0 0 1> | <0 0 1> | 226.0 |
| NaCl (mp-22862) | <1 1 1> | <0 0 1> | 226.0 |
| SiC (mp-8062) | <1 1 1> | <0 0 1> | 226.0 |
| MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 301.3 |
| InSb (mp-20012) | <1 1 0> | <0 0 1> | 301.3 |
| YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 150.7 |
| YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 150.7 |
| MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 301.3 |
| MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 226.0 |
| Cu (mp-30) | <1 1 1> | <0 0 1> | 301.3 |
| Ge (mp-32) | <1 1 1> | <0 0 1> | 226.0 |
| LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 301.3 |
| Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 301.3 |
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 |
|---|---|---|---|
| Mn2PO5 (mp-770540) | 0.7145 | 0.016 | 3 |
| Ca2SiO4 (mp-675299) | 0.5981 | 0.106 | 3 |
| Ca3(PO4)2 (mp-753711) | 0.7028 | 0.073 | 3 |
| Ca2Fe2O5 (mp-25750) | 0.7173 | 0.010 | 3 |
| CrCdO4 (mp-19630) | 0.6769 | 0.012 | 3 |
| Na4Zr2(GeO4)3 (mp-557109) | 0.2915 | 0.012 | 4 |
| Na4Si3(SnO6)2 (mp-554853) | 0.2927 | 0.005 | 4 |
| Na4Zr2(SiO4)3 (mp-555472) | 0.2162 | 0.000 | 4 |
| Na4Fe2(PO4)3 (mp-24958) | 0.1839 | 0.017 | 4 |
| Na4Hf2(GeO4)3 (mp-14526) | 0.2465 | 0.000 | 4 |
| Na5Zr4Si3(PO8)3 (mp-686583) | 0.5895 | 0.020 | 5 |
| Na7Zr4Si5PO24 (mp-677042) | 0.6038 | 0.011 | 5 |
| Na2SrMg(PO4)2 (mp-1020180) | 0.6106 | 0.000 | 5 |
| SrMnV2(AgO4)2 (mp-622099) | 0.5161 | 0.026 | 5 |
| SrMnV2(AgO4)2 (mp-561287) | 0.5133 | 0.026 | 5 |
| Li4Mn2CrNi3(PO4)6 (mp-775171) | 0.7154 | 0.087 | 6 |
| Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.5515 | 0.065 | 6 |
| Li4Mn2Fe3P6WO24 (mp-770860) | 0.7367 | 0.082 | 6 |
| Li4Cr2Ni3Sn(PO4)6 (mp-778614) | 0.6975 | 0.118 | 6 |
| Na2Li4Ti3Al(PO4)6 (mp-769069) | 0.6551 | 0.089 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: O Na_pv Si Zr_sv |
Final Energy/Atom-7.3962 eV |
Corrected Energy-327.4939 eV
-327.4939 eV = -310.6389 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 15546
- 20046
- 15545
- 15547
- 38056
- 38055
Submitted by
User remarks:
- High pressure experimental phase
- Sodium zirconium silicate *
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)