material
Na3ZnPCO7
ID:
mp-767545
DOI:
10.17188/1297681
Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.310 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density3.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaZnPO4 + Na2CO3 |
Band Gap3.779 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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 FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <0 0 1> | 313.4 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 313.4 |
| AlN (mp-661) | <1 0 1> | <0 1 1> | 174.2 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 139.3 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 174.2 |
| CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 325.4 |
| BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 232.4 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 228.4 |
| BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 139.5 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 208.9 |
| GaN (mp-804) | <1 0 0> | <0 1 1> | 116.2 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 325.4 |
| GaN (mp-804) | <1 1 0> | <0 1 1> | 58.1 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 313.4 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 278.9 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 241.1 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 325.4 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 228.4 |
| KCl (mp-23193) | <1 0 0> | <0 1 0> | 325.4 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 228.4 |
| KCl (mp-23193) | <1 1 1> | <0 1 0> | 139.5 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 313.4 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 174.2 |
| DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 174.2 |
| InAs (mp-20305) | <1 0 0> | <0 1 0> | 232.4 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 228.4 |
| InAs (mp-20305) | <1 1 1> | <0 1 0> | 139.5 |
| ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 325.4 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 241.1 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 228.4 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 278.6 |
| Te2W (mp-22693) | <0 1 1> | <1 1 0> | 304.5 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 139.3 |
| CdS (mp-672) | <1 0 1> | <1 1 0> | 304.5 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 241.1 |
| Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 278.9 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 243.7 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 139.5 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 243.7 |
| Te2W (mp-22693) | <0 1 0> | <0 1 0> | 278.9 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 301.4 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 243.7 |
| BN (mp-984) | <1 0 1> | <1 1 0> | 304.5 |
| BN (mp-984) | <1 1 0> | <0 1 0> | 139.5 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 208.9 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 174.1 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 243.7 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 278.9 |
| Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 278.9 |
| Ag (mp-124) | <1 1 1> | <0 1 0> | 93.0 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Na3FeSiCO7 (mp-771513) | 0.1718 | 0.000 | 5 |
| Na3FeAsCO7 (mp-771494) | 0.1636 | 0.000 | 5 |
| Na3MgPCO7 (mp-768154) | 0.1608 | 0.000 | 5 |
| Na3MnPCO7 (mp-19261) | 0.1218 | 0.000 | 5 |
| Na3FePCO7 (mp-24996) | 0.1476 | 0.132 | 5 |
| Na5LiFe2P2(CO7)2 (mp-773529) | 0.1318 | 0.157 | 6 |
| Na5LiFe2P2(CO7)2 (mp-773528) | 0.1318 | 0.003 | 6 |
| Na5LiMn2P2(CO7)2 (mp-773420) | 0.1442 | 0.082 | 6 |
| Na5LiMn2P2(CO7)2 (mp-773680) | 0.1276 | 0.273 | 6 |
| Na5LiFe2P2(CO7)2 (mp-773414) | 0.1392 | 0.127 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Zn P C O |
Final Energy/Atom-6.1218 eV |
Corrected Energy-168.9976 eV
-168.9976 eV = -159.1655 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
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)