material
Li7V2P7O24
ID:
mp-763477
DOI:
10.17188/1293558
Final Magnetic Moment7.985 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-2.676 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. |
Density2.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVP2O7 + Li4P2O7 + LiPO3 |
Band Gap2.594 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 MauguinP2/c [13] |
Hall-P 2yc |
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <0 1 1> | 187.2 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 177.0 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 316.2 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 237.1 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 282.0 |
| BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 282.0 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 183.2 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 305.3 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 237.1 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 244.3 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 237.1 |
| KCl (mp-23193) | <1 1 1> | <1 0 -1> | 282.0 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 183.2 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 158.1 |
| CdS (mp-672) | <1 0 0> | <1 0 -1> | 282.0 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 305.3 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 305.3 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 183.2 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 158.1 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 158.1 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 183.2 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 158.1 |
| Ag (mp-124) | <1 1 1> | <1 0 1> | 210.9 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 305.3 |
| GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 282.0 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 305.3 |
| BN (mp-984) | <1 0 1> | <1 0 -1> | 282.0 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 305.3 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 94.0 |
| LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 305.3 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 282.0 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 237.1 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 305.3 |
| NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 237.1 |
| SiC (mp-11714) | <0 0 1> | <1 0 -1> | 282.0 |
| SiC (mp-11714) | <1 0 0> | <1 0 0> | 158.1 |
| SiC (mp-11714) | <1 0 1> | <0 0 1> | 305.3 |
| SiC (mp-11714) | <1 1 0> | <1 0 1> | 105.4 |
| SiC (mp-11714) | <1 1 1> | <1 0 1> | 105.4 |
| MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 305.3 |
| MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 183.2 |
| SiC (mp-7631) | <1 0 0> | <1 0 0> | 237.1 |
| Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 183.2 |
| Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 237.1 |
| Ga2O3 (mp-886) | <1 1 0> | <0 0 1> | 305.3 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 0 -1> | 94.0 |
| LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 282.0 |
| LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 305.3 |
| Si (mp-149) | <1 0 0> | <1 0 0> | 237.1 |
| Au (mp-81) | <1 1 1> | <1 0 1> | 210.9 |
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 |
|---|---|---|---|
| Y2Ge2O7 (mp-769346) | 0.7314 | 0.028 | 3 |
| Li7Sb2P7O24 (mp-762329) | 0.4357 | 0.074 | 4 |
| Na7Y2P7O24 (mp-559103) | 0.3725 | 0.001 | 4 |
| Li7Bi2P7O24 (mp-759424) | 0.5768 | 0.054 | 4 |
| UAg3(AsO4)3 (mp-645095) | 0.5676 | 0.000 | 4 |
| Li7Ti2P7O24 (mp-757327) | 0.3334 | 0.100 | 4 |
| Na5Ca2Al(PO4)4 (mp-559777) | 0.6861 | 0.000 | 5 |
| K2CeAl(SiO3)4 (mp-1019774) | 0.6938 | 0.000 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P O |
Final Energy/Atom-6.8663 eV |
Corrected Energy-589.7417 eV
-589.7417 eV = -549.3037 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 6.7280 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)