material
Li2VPCO7
ID:
mp-770949
DOI:
10.17188/1300197
Final Magnetic Moment4.000 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-2.484 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density2.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3PO4 + LiV(CO3)2 + Li3V2(PO4)3 |
Band Gap2.248 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 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
Band Structure
Density of States
sign indicates spin ↑ ↓
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 0 1> | 295.1 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 163.9 |
| AlN (mp-661) | <1 1 1> | <1 1 -1> | 222.6 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 327.9 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 121.6 |
| GaN (mp-804) | <1 0 0> | <1 1 1> | 234.9 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 196.7 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 360.6 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 163.9 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 229.5 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 327.9 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 295.1 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 255.1 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 262.3 |
| CdS (mp-672) | <1 0 1> | <0 1 0> | 170.0 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 170.0 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 262.3 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 65.8 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 98.4 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 304.1 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 121.6 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 229.5 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 295.1 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 327.9 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 295.1 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 229.5 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 170.0 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 212.5 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 127.5 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 107.4 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 327.9 |
| KCl (mp-23193) | <1 0 0> | <1 0 -1> | 121.6 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 222.6 |
| InAs (mp-20305) | <1 0 0> | <0 1 1> | 268.4 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 243.2 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 212.5 |
| CdS (mp-672) | <1 0 0> | <1 1 -1> | 148.4 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 262.3 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 270.9 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 262.3 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 182.4 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 65.6 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 216.7 |
| TePb (mp-19717) | <1 1 0> | <1 0 -1> | 60.8 |
| TePb (mp-19717) | <1 1 1> | <1 0 -1> | 304.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 212.5 |
| Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 275.5 |
| Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 270.9 |
| TiO2 (mp-2657) | <0 0 1> | <0 1 1> | 268.4 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 229.5 |
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 |
|---|---|---|---|
| Li4Mn2Si4O13 (mp-762845) | 0.5947 | 0.059 | 4 |
| LiMn2(PO4)2 (mp-778730) | 0.5747 | 0.026 | 4 |
| Li2CrP2O7 (mp-764153) | 0.5843 | 0.026 | 4 |
| Li9V12Te7O48 (mp-849282) | 0.6182 | 0.060 | 4 |
| Li3Fe3(BO3)4 (mp-767662) | 0.5914 | 0.079 | 4 |
| ZnCo3O7 (mvc-7796) | 0.6016 | 0.245 | 3 |
| CuSeO4 (mp-554040) | 0.6767 | 0.000 | 3 |
| Cu4As2O9 (mp-559159) | 0.5994 | 0.015 | 3 |
| MgSiO3 (mp-642216) | 0.6674 | 0.134 | 3 |
| Cd3(PO4)2 (mp-680761) | 0.6594 | 0.000 | 3 |
| Li2FePCO7 (mp-769972) | 0.2077 | 0.015 | 5 |
| Li2FePCO7 (mp-769976) | 0.1820 | 0.015 | 5 |
| Li2FePCO7 (mp-770165) | 0.1980 | 0.016 | 5 |
| Li2FePCO7 (mp-770162) | 0.1968 | 0.015 | 5 |
| Li2CrPCO7 (mp-777037) | 0.1302 | 0.016 | 5 |
| Li12MnV3P4(CO7)4 (mp-868603) | 0.7184 | 0.068 | 6 |
| Li6VFeP2(CO7)2 (mp-767284) | 0.7029 | 0.055 | 6 |
| Li6VCoP2(CO7)2 (mp-767294) | 0.7019 | 0.060 | 6 |
| Li12V3FeP4(CO7)4 (mp-767693) | 0.7014 | 0.065 | 6 |
| Li12V3CoP4(CO7)4 (mp-767842) | 0.7026 | 0.066 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points16 |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P C O |
Final Energy/Atom-7.1071 eV |
Corrected Energy-183.7655 eV
-183.7655 eV = -170.5694 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 3.3640 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
Submitted by
User remarks:
- supplementary compounds from MIT matgen database
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)