material
NaMnPCO7
ID:
mp-769500
DOI:
10.17188/1298824
Final Magnetic Moment2.002 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-2.125 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.070 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. |
Density2.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaMnPCO7 |
Band Gap1.192 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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) | <1 0 0> | <1 -1 0> | 284.1 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 194.3 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 159.8 |
| AlN (mp-661) | <1 0 0> | <1 -1 0> | 94.7 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 239.7 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 323.8 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 323.8 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 323.8 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 239.7 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 319.6 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 323.8 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 323.8 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 323.8 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 323.8 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 323.8 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 319.6 |
| CdS (mp-672) | <1 1 1> | <0 1 0> | 159.8 |
| CdS (mp-672) | <1 0 0> | <1 1 0> | 257.9 |
| Te2W (mp-22693) | <1 0 1> | <0 0 1> | 194.3 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 194.3 |
| YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 128.9 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 -1> | 163.2 |
| Te2Mo (mp-602) | <1 0 1> | <0 1 -1> | 163.2 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 194.3 |
| Ag (mp-124) | <1 0 0> | <1 1 0> | 257.9 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 319.6 |
| GaSe (mp-1943) | <0 0 1> | <0 1 0> | 319.6 |
| BN (mp-984) | <0 0 1> | <1 -1 0> | 284.1 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 319.6 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 194.3 |
| MoS2 (mp-1434) | <1 1 0> | <0 1 0> | 239.7 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 323.8 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 240.8 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 1 -1> | 163.2 |
| SiC (mp-7631) | <0 0 1> | <0 1 1> | 240.8 |
| SiC (mp-7631) | <1 0 0> | <0 0 1> | 194.3 |
| MgO (mp-1265) | <1 1 0> | <1 1 -1> | 227.8 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 319.6 |
| TiO2 (mp-2657) | <1 1 1> | <1 -1 0> | 284.1 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 259.0 |
| C (mp-66) | <1 0 0> | <1 -1 0> | 189.4 |
| C (mp-66) | <1 1 0> | <0 0 1> | 323.8 |
| KP(HO2)2 (mp-23959) | <1 0 0> | <0 1 0> | 239.7 |
| Mg (mp-153) | <1 0 0> | <0 1 0> | 319.6 |
| Mg (mp-153) | <1 1 0> | <0 0 1> | 323.8 |
| Mg (mp-153) | <1 1 1> | <0 1 0> | 239.7 |
| LaF3 (mp-905) | <1 0 0> | <0 1 0> | 159.8 |
| GaP (mp-2490) | <1 0 0> | <0 1 0> | 239.7 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 323.8 |
| Ni (mp-23) | <1 1 0> | <0 1 -1> | 244.8 |
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 |
|---|---|---|---|
| Li5Sn5(PO4)6 (mp-775971) | 0.7163 | 0.092 | 4 |
| NaMn2P2O9 (mp-1099034) | 0.7447 | 0.471 | 4 |
| Na3Mn2P2(CO7)2 (mp-768086) | 0.2960 | 0.154 | 5 |
| Na3Mn2P2(CO7)2 (mp-775625) | 0.2777 | 0.008 | 5 |
| NaMnPCO7 (mp-775613) | 0.0896 | 0.125 | 5 |
| NaMnPCO7 (mp-769484) | 0.1569 | 0.145 | 5 |
| NaMnPCO7 (mp-777065) | 0.1773 | 0.144 | 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-6.9566 eV |
Corrected Energy-332.4774 eV
-332.4774 eV = -306.0898 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 6.7234 eV (MP Advanced 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)