material
Na5Zr4Si3(PO8)3
ID:
mp-686583
DOI:
10.17188/1284355
Final Magnetic Moment-0.001 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-3.153 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. |
Density3.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa4P2O7 + ZrSiO4 + NaZr2(PO4)3 + ZrO2 |
Band Gap4.174 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 MauguinR32 [155] |
HallR 3 2" |
Point Group32 |
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 216.1 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 216.1 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 288.1 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 72.0 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 288.1 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 288.1 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 72.0 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 216.1 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 288.1 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 216.1 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 72.0 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 288.1 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 288.1 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 288.1 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 216.1 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 216.1 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 72.0 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 288.1 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 216.1 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 72.0 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 72.0 |
| MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 216.1 |
| MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 216.1 |
| ZnO (mp-2133) | <0 0 1> | <0 0 1> | 288.1 |
| Cu (mp-30) | <1 1 1> | <0 0 1> | 288.1 |
| CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 216.1 |
| MgO (mp-1265) | <1 1 1> | <0 0 1> | 216.1 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 216.1 |
| C (mp-66) | <1 1 1> | <0 0 1> | 288.1 |
| GaP (mp-2490) | <1 1 1> | <0 0 1> | 216.1 |
| InSb (mp-20012) | <1 0 0> | <0 0 1> | 216.1 |
| InSb (mp-20012) | <1 1 1> | <0 0 1> | 72.0 |
| Si (mp-149) | <1 1 1> | <0 0 1> | 216.1 |
| Au (mp-81) | <1 1 1> | <0 0 1> | 216.1 |
| NaCl (mp-22862) | <1 1 1> | <0 0 1> | 216.1 |
| CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 288.1 |
| YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 144.1 |
| YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 144.1 |
| SiC (mp-8062) | <1 1 1> | <0 0 1> | 288.1 |
| CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 288.1 |
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 |
|---|---|---|---|
| BaReN3 (mp-989637) | 0.5697 | 0.000 | 3 |
| LaMoN3 (mp-989631) | 0.7203 | 0.000 | 3 |
| SrTcN3 (mp-989627) | 0.5899 | 0.000 | 3 |
| SrReN3 (mp-989623) | 0.6269 | 0.000 | 3 |
| LaCrN3 (mp-989612) | 0.6496 | 0.000 | 3 |
| Na4Zr2(SiO4)3 (mp-6150) | 0.5895 | 0.000 | 4 |
| Na3V2(PO4)3 (mp-777202) | 0.5830 | 0.000 | 4 |
| Na4Si3(SnO6)2 (mp-554853) | 0.4722 | 0.005 | 4 |
| K3V2(PO4)3 (mp-1022965) | 0.3789 | 0.050 | 4 |
| KNaV2O6 (mp-19432) | 0.5748 | 0.000 | 4 |
| Na3Zr2Si2PO12 (mp-695119) | 0.5513 | 0.005 | 5 |
| Na3Zr2Si2PO12 (mp-39123) | 0.5633 | 0.016 | 5 |
| Na3Zr2Si2PO12 (mp-677437) | 0.4277 | 0.018 | 5 |
| Na7Zr4Si5PO24 (mp-677042) | 0.5100 | 0.011 | 5 |
| Na2TiCr(PO4)3 (mp-744924) | 0.5544 | 0.000 | 5 |
| NaCa3AlFe3(SiO3)8 (mp-743726) | 0.6549 | 0.019 | 6 |
| Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.5953 | 0.065 | 6 |
| Na17Zr7Sc5Si6(PO6)12 (mp-693746) | 0.6555 | 0.024 | 6 |
| KCa5Mg5Al(SiO3)12 (mp-534793) | 0.6663 | 0.026 | 6 |
| Na5CaAl5Fe(SiO3)12 (mp-744927) | 0.6611 | 0.034 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Zr_sv Si P O |
Final Energy/Atom-7.6363 eV |
Corrected Energy-314.6696 eV
-314.6696 eV = -297.8147 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
User remarks:
- Ordering of Disordered Crystal
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)