material
LiVP2O7
ID:
mp-763374
DOI:
10.17188/1293456
Final Magnetic Moment7.999 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-2.687 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density2.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVP2O7 |
Band Gap2.177 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/c [14] |
Hall-P 2ybc |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 320.3 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 213.5 |
| AlN (mp-661) | <0 0 1> | <1 0 -1> | 263.2 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 160.1 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 217.9 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 320.3 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 213.5 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 145.3 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 290.6 |
| GaN (mp-804) | <0 0 1> | <1 1 -1> | 205.4 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 266.9 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 87.7 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 295.8 |
| DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 320.3 |
| DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 320.3 |
| DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 295.8 |
| InAs (mp-20305) | <1 1 0> | <1 0 -1> | 263.2 |
| InAs (mp-20305) | <1 1 1> | <1 0 -1> | 263.2 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 145.3 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 290.6 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 160.1 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 205.4 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 257.7 |
| CdS (mp-672) | <1 0 1> | <1 0 -1> | 263.2 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 145.3 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 72.6 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 290.6 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 217.9 |
| Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 175.5 |
| Te2W (mp-22693) | <1 1 0> | <0 0 1> | 217.9 |
| TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 320.3 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 128.9 |
| TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 295.8 |
| C (mp-66) | <1 1 1> | <1 0 -1> | 87.7 |
| TePb (mp-19717) | <1 1 1> | <1 1 0> | 295.8 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 217.9 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 217.9 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 217.9 |
| GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 320.3 |
| GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 295.8 |
| Mg (mp-153) | <1 0 0> | <1 0 -1> | 263.2 |
| Ag (mp-124) | <1 0 0> | <1 0 1> | 257.7 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 72.6 |
| KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 217.9 |
| LaF3 (mp-905) | <0 0 1> | <0 1 0> | 320.3 |
| BN (mp-984) | <0 0 1> | <1 0 -1> | 87.7 |
| BN (mp-984) | <1 0 0> | <0 1 0> | 266.9 |
| BN (mp-984) | <1 0 1> | <1 0 -1> | 263.2 |
| BN (mp-984) | <1 1 0> | <1 0 -1> | 263.2 |
| BN (mp-984) | <1 1 1> | <1 0 -1> | 263.2 |
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 |
|---|---|---|---|
| Mo2P3O11 (mp-32108) | 0.4049 | 0.000 | 3 |
| Ni2P3O11 (mp-32367) | 0.3654 | 0.095 | 3 |
| V2P3O11 (mp-32487) | 0.4164 | 0.013 | 3 |
| Cr2P3O11 (mp-31719) | 0.3854 | 0.013 | 3 |
| Mn2P3O11 (mp-31921) | 0.3715 | 0.030 | 3 |
| LiMnP2O7 (mp-762789) | 0.2706 | 0.067 | 4 |
| LiFeP2O7 (mp-762490) | 0.1337 | 0.054 | 4 |
| LiCrP2O7 (mp-777696) | 0.1811 | 0.054 | 4 |
| LiTiP2O7 (mp-758063) | 0.3128 | 0.100 | 4 |
| LiV2P3O11 (mp-32516) | 0.3810 | 0.039 | 4 |
| MnFeCo(PO4)3 (mp-764392) | 0.5086 | 0.027 | 5 |
| MnFeCo(PO4)3 (mp-764415) | 0.5097 | 0.028 | 5 |
| MnFeCo(PO4)3 (mp-764383) | 0.5095 | 0.023 | 5 |
| MnFeCo(PO4)3 (mp-763446) | 0.5061 | 0.026 | 5 |
| MnFeCo(PO4)3 (mp-764739) | 0.5084 | 0.023 | 5 |
| LiMgCr3Se2(SO6)4 (mp-769552) | 0.5852 | 0.001 | 6 |
| K3Na3TeP6(HO4)6 (mp-720804) | 0.6169 | 0.028 | 6 |
| RbScBP2HO9 (mp-23809) | 0.6213 | 0.000 | 6 |
| CsAlBP2HO9 (mp-542129) | 0.5598 | 0.000 | 6 |
| RbAlBP2HO9 (mp-542130) | 0.6179 | 0.000 | 6 |
| Ca2Al2FeSi4BHO16 (mp-540713) | 0.7368 | 0.002 | 7 |
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-7.2103 eV |
Corrected Energy-343.6438 eV
-343.6438 eV = -317.2517 eV (uncorrected energy) - 19.6641 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)