material
NaMnPCO7
ID:
mp-769584
DOI:
10.17188/1298917
Final Magnetic Moment0.997 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.071 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.123 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. |
Density2.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaMnPCO7 |
Band Gap0.866 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 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
Electronic Structure
Band Structure and Density of States
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.
Apply Gaussian smoothing:
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 1> | 200.0 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 169.8 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 283.0 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 197.3 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 263.0 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 56.6 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 32.9 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 263.0 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 164.4 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 56.6 |
| KCl (mp-23193) | <1 1 1> | <1 0 0> | 283.0 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 328.8 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 295.9 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 283.0 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 113.2 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 328.8 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 230.1 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 328.8 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 197.3 |
| BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 283.0 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 230.1 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 98.6 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 283.0 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 133.4 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 230.1 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 133.4 |
| TePb (mp-19717) | <1 1 1> | <1 0 0> | 283.0 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 66.7 |
| Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 295.5 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 164.4 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 226.4 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 226.4 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 221.6 |
| GaSe (mp-1943) | <0 0 1> | <0 1 0> | 237.4 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 263.0 |
| CdS (mp-672) | <1 0 1> | <1 1 0> | 295.5 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 169.8 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 65.8 |
| Te2W (mp-22693) | <1 0 1> | <0 0 1> | 98.6 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 263.0 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 65.8 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 230.1 |
| LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 237.4 |
| YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 263.0 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 169.8 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 295.9 |
| Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 163.7 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 98.6 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 169.8 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 226.4 |
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 |
|---|---|---|---|
| Bi2B2O7 (mp-756526) | 0.6659 | 0.080 | 3 |
| Li2Mg11(WO4)12 (mp-853222) | 0.6743 | 0.120 | 4 |
| Li2Mo(PO4)2 (mp-540296) | 0.6808 | 0.063 | 4 |
| Mg5V2(MoO8)2 (mp-646182) | 0.7023 | 0.023 | 4 |
| Cr2B(PO4)3 (mp-565340) | 0.6508 | 0.124 | 4 |
| MnZnPO5 (mvc-3247) | 0.6826 | 0.029 | 4 |
| NaSiSbCO7 (mp-772595) | 0.1444 | 0.059 | 5 |
| NaMnPCO7 (mp-775526) | 0.0851 | 0.120 | 5 |
| NaCrPCO7 (mp-769599) | 0.1723 | 0.112 | 5 |
| NaMnPCO7 (mp-767952) | 0.1676 | 0.122 | 5 |
| NaMnPCO7 (mp-768072) | 0.1012 | 0.119 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Na_pv Mn_pv P C O |
Final Energy/Atom-6.9031 eV |
Corrected Energy-164.8231 eV
Uncorrected energy = -151.8691 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Corrected energy = -164.8231 eV
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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)