material
Li7V3P8O29
ID:
mp-851288
DOI:
10.17188/1308999
Final Magnetic Moment7.998 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-2.701 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density2.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi8V3P8O29 + Li4P2O7 + LiV2(PO4)3 + LiPO3 |
Band Gap0.722 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
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] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <0 0 1> | 253.1 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 253.1 |
| ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 137.1 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.4 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 84.4 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 84.4 |
| AlN (mp-661) | <1 1 0> | <1 0 1> | 161.8 |
| GaAs (mp-2534) | <1 1 0> | <0 1 0> | 137.1 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 253.1 |
| DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 137.1 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 168.7 |
| C (mp-66) | <1 0 0> | <0 0 1> | 253.1 |
| GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 168.7 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 137.1 |
| PbS (mp-21276) | <1 1 1> | <0 0 1> | 253.1 |
| BN (mp-984) | <1 0 1> | <1 0 1> | 161.8 |
| InP (mp-20351) | <1 1 1> | <0 0 1> | 253.1 |
| Al (mp-134) | <1 1 0> | <0 1 0> | 137.1 |
| TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 137.1 |
| TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 168.7 |
| Ni (mp-23) | <1 1 0> | <1 -1 0> | 137.7 |
| Ni (mp-23) | <1 1 1> | <0 0 1> | 84.4 |
| C (mp-66) | <1 1 0> | <0 0 1> | 253.1 |
| GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 168.7 |
| GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 137.1 |
| CdSe (mp-2691) | <1 1 1> | <0 0 1> | 253.1 |
| WS2 (mp-224) | <1 0 0> | <0 1 0> | 137.1 |
| NaCl (mp-22862) | <1 1 0> | <0 1 0> | 137.1 |
| C (mp-48) | <0 0 1> | <0 0 1> | 84.4 |
| C (mp-48) | <1 0 1> | <0 1 1> | 161.1 |
| SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 168.7 |
| Ge (mp-32) | <1 1 0> | <0 1 0> | 137.1 |
| Al2O3 (mp-1143) | <0 0 1> | <0 1 1> | 161.1 |
| ZnO (mp-2133) | <0 0 1> | <0 0 1> | 84.4 |
| Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 253.1 |
| ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 253.1 |
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 |
|---|---|---|---|
| Ti7Cr12O48 (mp-853216) | 0.6447 | 0.078 | 3 |
| Fe2(TeO4)3 (mvc-7929) | 0.7036 | 0.192 | 3 |
| Fe2(WO4)3 (mvc-8014) | 0.6816 | 0.116 | 3 |
| Fe2(MoO4)3 (mvc-8023) | 0.6854 | 0.047 | 3 |
| Cr3(FeO6)2 (mvc-7922) | 0.7406 | 0.030 | 3 |
| Li7V3P8O29 (mp-761751) | 0.1266 | 0.016 | 4 |
| Li6V3P8O29 (mp-774270) | 0.1839 | 0.023 | 4 |
| Li6V3P8O29 (mp-773379) | 0.1879 | 0.022 | 4 |
| Li7V3P8O29 (mp-762141) | 0.1438 | 0.018 | 4 |
| Li7V3P8O29 (mp-761913) | 0.1087 | 0.017 | 4 |
| Cr19O48 (mp-850874) | 0.6112 | 0.095 | 2 |
| Cr19O48 (mp-780521) | 0.7270 | 0.082 | 2 |
| Li2MnV(PO4)3 (mp-779088) | 0.6674 | 0.025 | 5 |
| LiSn2P4H3O16 (mp-759095) | 0.5859 | 0.040 | 5 |
| Li2Fe2P4H3O16 (mp-763237) | 0.6579 | 0.062 | 5 |
| Li3VSi4(HO6)2 (mp-770607) | 0.6265 | 0.034 | 5 |
| LiSn2P4H3O16 (mp-754500) | 0.6480 | 0.058 | 5 |
| Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.6981 | 0.065 | 6 |
| LiMnVP2(HO5)2 (mp-765378) | 0.7247 | 0.031 | 6 |
| Ti2P4H9C2NO16 (mp-709069) | 0.7408 | 0.038 | 6 |
| LiMnVP2(HO5)2 (mp-765074) | 0.7395 | 0.030 | 6 |
| Li2MgCr3Se3(SO8)3 (mp-773983) | 0.7164 | 0.040 | 6 |
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-6.9902 eV |
Corrected Energy-707.8994 eV
-707.8994 eV = -657.0746 eV (uncorrected energy) - 40.7328 eV (MP Anion Correction) - 10.0920 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)