material
Li2MnP2O7
ID:
mp-31959
DOI:
10.17188/1206006
Final Magnetic Moment20.000 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-2.665 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density2.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2MnP2O7 |
Band Gap4.143 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/c [14] |
Hall-P 2ybc |
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
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> | 223.9 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 223.9 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 330.6 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 143.6 |
| AlN (mp-661) | <1 0 1> | <0 1 1> | 248.5 |
| GaAs (mp-2534) | <1 1 0> | <0 1 0> | 330.6 |
| GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 111.9 |
| GaN (mp-804) | <0 0 1> | <1 0 -1> | 223.9 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 215.4 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 206.6 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 143.6 |
| GaN (mp-804) | <1 1 1> | <0 1 1> | 248.5 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 248.0 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 71.8 |
| KCl (mp-23193) | <1 1 1> | <1 0 -1> | 223.9 |
| DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 124.0 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 223.9 |
| ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 330.6 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 111.9 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 206.6 |
| CdS (mp-672) | <0 0 1> | <1 1 1> | 182.9 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 289.3 |
| CdS (mp-672) | <1 0 1> | <1 0 -1> | 223.9 |
| CdS (mp-672) | <1 1 0> | <0 1 0> | 248.0 |
| LiF (mp-1138) | <1 0 0> | <1 1 1> | 182.9 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 206.6 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 178.2 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 215.4 |
| Te2W (mp-22693) | <0 1 1> | <0 1 0> | 289.3 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 330.6 |
| TePb (mp-19717) | <1 1 1> | <1 0 -1> | 223.9 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 215.4 |
| Ag (mp-124) | <1 0 0> | <0 1 0> | 206.6 |
| Ag (mp-124) | <1 1 0> | <0 1 0> | 206.6 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 223.9 |
| BN (mp-984) | <0 0 1> | <0 1 0> | 206.6 |
| BN (mp-984) | <1 0 0> | <0 1 0> | 289.3 |
| BN (mp-984) | <1 0 1> | <1 0 -1> | 223.9 |
| BN (mp-984) | <1 1 1> | <0 1 0> | 206.6 |
| LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 71.8 |
| LiNbO3 (mp-3731) | <1 0 1> | <1 1 -1> | 238.7 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 182.9 |
| MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 206.6 |
| Al (mp-134) | <1 1 0> | <0 1 0> | 206.6 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 143.6 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 165.3 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 215.4 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 330.6 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 -1> | 223.9 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 330.6 |
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 |
|---|---|---|---|
| Zn2As2O7 (mp-779594) | 0.4439 | 0.000 | 3 |
| Mg3(AsO4)2 (mp-770734) | 0.7426 | 0.043 | 3 |
| Zn2P2O7 (mp-559319) | 0.4472 | 0.000 | 3 |
| Li2S2O7 (mp-1020013) | 0.5922 | 0.000 | 3 |
| Li2VP2O7 (mp-761313) | 0.2038 | 0.061 | 4 |
| Li2CoP2O7 (mp-31580) | 0.2355 | 0.027 | 4 |
| Li2NiP2O7 (mp-540234) | 0.2481 | 0.025 | 4 |
| Li2CrP2O7 (mp-31735) | 0.3126 | 0.034 | 4 |
| Li2CoP2O7 (mp-585178) | 0.2399 | 0.027 | 4 |
| BaZn2As3HO11 (mp-758313) | 0.7051 | 0.007 | 5 |
| NaLiZnP2O7 (mp-676483) | 0.6381 | 0.000 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv O P Mn_pv |
Final Energy/Atom-6.9761 eV |
Corrected Energy-361.2382 eV
-361.2382 eV = -334.8507 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
User remarks:
- Li Electrode
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)