material
LiMnP2O7
ID:
mp-850459
DOI:
10.17188/1308705
Final Magnetic Moment32.000 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-2.513 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.079 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. |
Density3.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnP2O7 |
Band Gap0.117 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 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 217.0 |
| AlN (mp-661) | <0 0 1> | <1 1 0> | 151.9 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 129.6 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 189.0 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 283.5 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 283.5 |
| LiF (mp-1138) | <1 1 0> | <0 1 1> | 259.1 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 283.5 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 283.5 |
| DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 108.5 |
| DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 108.5 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 214.0 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 283.5 |
| GaP (mp-2490) | <1 1 0> | <0 1 1> | 129.6 |
| TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 108.5 |
| TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 217.0 |
| GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 108.5 |
| GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 283.5 |
| GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 217.0 |
| Si (mp-149) | <1 1 0> | <0 1 1> | 129.6 |
| C (mp-48) | <0 0 1> | <1 1 -1> | 189.9 |
| WSe2 (mp-1821) | <1 0 1> | <0 1 1> | 259.1 |
| ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 283.5 |
| TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 283.5 |
| PbSe (mp-2201) | <1 0 0> | <0 0 1> | 189.0 |
| SiC (mp-8062) | <1 0 0> | <0 0 1> | 94.5 |
| NdGaO3 (mp-3196) | <0 1 0> | <0 1 1> | 129.6 |
| NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 108.5 |
| NdGaO3 (mp-3196) | <1 0 0> | <0 1 1> | 129.6 |
| NdGaO3 (mp-3196) | <1 0 1> | <0 1 0> | 108.5 |
| MoSe2 (mp-1634) | <1 0 1> | <0 1 1> | 259.1 |
| CsI (mp-614603) | <1 1 0> | <0 1 1> | 259.1 |
| GaSb (mp-1156) | <1 0 0> | <0 0 1> | 189.0 |
| CdSe (mp-2691) | <1 0 0> | <0 0 1> | 189.0 |
| SrTiO3 (mp-4651) | <1 0 0> | <0 1 1> | 129.6 |
| SrTiO3 (mp-4651) | <1 0 1> | <0 1 0> | 108.5 |
| ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 214.0 |
| LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 214.0 |
| CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 283.5 |
| Al2O3 (mp-1143) | <1 0 0> | <0 1 1> | 129.6 |
| CaF2 (mp-2741) | <1 1 0> | <0 1 1> | 129.6 |
| TiO2 (mp-390) | <0 0 1> | <0 0 1> | 189.0 |
| TiO2 (mp-390) | <1 0 0> | <0 1 0> | 108.5 |
| TiO2 (mp-390) | <1 1 0> | <0 1 -1> | 156.9 |
| ZnO (mp-2133) | <1 0 0> | <0 1 -1> | 156.9 |
| ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 189.0 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Co3P4O15 (mp-850473) | 0.6033 | 0.089 | 3 |
| Co3(P2O7)2 (mp-767437) | 0.6170 | 0.049 | 3 |
| CoTe2O7 (mvc-7611) | 0.5859 | 0.173 | 3 |
| Sn3(AsO4)4 (mvc-6184) | 0.6149 | 0.184 | 3 |
| Fe3(AsO4)4 (mvc-6284) | 0.5949 | 0.181 | 3 |
| LiFeP2O7 (mp-782726) | 0.2356 | 0.083 | 4 |
| LiFeP2O7 (mp-850165) | 0.2000 | 0.087 | 4 |
| LiMnP2O7 (mp-849692) | 0.1541 | 0.075 | 4 |
| LiFeP2O7 (mp-849550) | 0.2202 | 0.092 | 4 |
| LiMnP2O7 (mp-777143) | 0.1938 | 0.077 | 4 |
| Al5Cu3Si6(O7F2)3 (mvc-13206) | 0.6002 | 0.119 | 5 |
| Li2Cr2P4H3O16 (mp-763238) | 0.6450 | 0.055 | 5 |
| Li2V2SiGeO10 (mp-771932) | 0.6325 | 0.046 | 5 |
| Li2SbP(OF3)2 (mp-776357) | 0.6116 | 0.084 | 5 |
| LiCoPO4F (mp-776411) | 0.6437 | 0.052 | 5 |
| V3P2H12C3N2O15 (mp-735553) | 0.7445 | 0.355 | 6 |
| Na3Mg4CrSi8(O11F)2 (mp-743787) | 0.7258 | 0.552 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P O |
Final Energy/Atom-7.0428 eV |
Corrected Energy-672.5446 eV
-672.5446 eV = -619.7696 eV (uncorrected energy) - 39.3282 eV (MP Anion Correction) - 13.4468 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)