material
Li9V14O35
ID:
mp-850769
DOI:
10.17188/1308777
Final Magnetic Moment18.000 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-2.432 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density3.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiV2O5 + VO2 + Li3VO4 |
Band Gap0.467 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] |
|---|---|---|---|
| GaN (mp-804) | <1 0 1> | <0 0 1> | 289.8 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 207.5 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 207.5 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 217.3 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 217.3 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 289.8 |
| Te2W (mp-22693) | <1 1 0> | <0 0 1> | 217.3 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 207.5 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 217.3 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 217.3 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 289.8 |
| Mg (mp-153) | <1 0 1> | <0 0 1> | 289.8 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 289.8 |
| MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 200.3 |
| MoS2 (mp-1434) | <1 0 1> | <1 0 -1> | 207.5 |
| TbScO3 (mp-31119) | <1 1 1> | <1 0 -1> | 207.5 |
| Al (mp-134) | <1 1 0> | <1 0 -1> | 207.5 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 289.8 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 217.3 |
| NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 200.3 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 217.3 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 289.8 |
| WS2 (mp-224) | <0 0 1> | <0 0 1> | 289.8 |
| C (mp-66) | <1 0 0> | <0 0 1> | 217.3 |
| GdScO3 (mp-5690) | <1 1 1> | <1 0 -1> | 207.5 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 289.8 |
| ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 217.3 |
| KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 217.3 |
| LaF3 (mp-905) | <1 0 0> | <0 0 1> | 217.3 |
| Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 217.3 |
| Ni (mp-23) | <1 1 0> | <1 0 -1> | 103.8 |
| InSb (mp-20012) | <1 0 0> | <0 0 1> | 217.3 |
| YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 217.3 |
| SiC (mp-8062) | <1 0 0> | <0 0 1> | 289.8 |
| CdWO4 (mp-19387) | <0 1 1> | <1 0 -1> | 207.5 |
| ZnO (mp-2133) | <1 1 1> | <0 0 1> | 289.8 |
| MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 200.3 |
| MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 217.3 |
| LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 217.3 |
| LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 289.8 |
| SrTiO3 (mp-4651) | <1 1 1> | <1 0 -1> | 207.5 |
| LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 217.3 |
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 |
|---|---|---|---|
| Si2Bi13(SbO14)2 (mvc-9090) | 0.5611 | 0.157 | 4 |
| MgMn2CoO7 (mvc-7730) | 0.5997 | 0.244 | 4 |
| MgFe2CoO7 (mvc-7571) | 0.5612 | 0.232 | 4 |
| CaMn2CoO7 (mvc-7723) | 0.5786 | 0.194 | 4 |
| CaCoSb2O7 (mvc-7614) | 0.5835 | 0.186 | 4 |
| MgCo3O7 (mvc-7583) | 0.5574 | 0.218 | 3 |
| CaCo3O7 (mvc-7635) | 0.6147 | 0.136 | 3 |
| ZnCo3O7 (mvc-7796) | 0.6252 | 0.244 | 3 |
| Na9V14O35 (mp-578824) | 0.3981 | 0.000 | 3 |
| Mg3(PO4)2 (mp-554171) | 0.6064 | 0.029 | 3 |
| Na3CuBSO7 (mp-770795) | 0.6492 | 0.091 | 5 |
| Nd6Al7Si5N3O25 (mp-42036) | 0.6811 | 0.037 | 5 |
| Li7FeP4O14F (mp-762690) | 0.6600 | 0.065 | 5 |
| Li5Fe2P2(CO7)2 (mp-770265) | 0.6888 | 0.030 | 5 |
| Li5Fe2P2(CO7)2 (mp-770864) | 0.6828 | 0.031 | 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 O |
Final Energy/Atom-7.0699 eV |
Corrected Energy-916.3605 eV
-916.3605 eV = -820.1042 eV (uncorrected energy) - 49.1603 eV (MP Anion Correction) - 47.0960 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)