material
Li2VP4(HO2)8
ID:
mp-780332
DOI:
10.17188/1306980
Final Magnetic Moment3.000 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-2.147 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density2.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O + LiVP2O7 + VP2 + LiP(HO2)2 + PH3O4 |
Band Gap2.726 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 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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 1> | <1 1 0> | 195.6 |
| AlN (mp-661) | <1 1 1> | <1 0 -1> | 228.9 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 339.3 |
| GaN (mp-804) | <1 0 0> | <1 0 -1> | 152.6 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 312.2 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 290.8 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 193.9 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 251.9 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 189.0 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 270.4 |
| AlN (mp-661) | <0 0 1> | <0 1 1> | 187.3 |
| AlN (mp-661) | <1 0 0> | <1 1 1> | 139.6 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 193.9 |
| KCl (mp-23193) | <1 0 0> | <1 1 1> | 209.4 |
| GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 228.9 |
| BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 270.4 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 242.3 |
| GaN (mp-804) | <1 1 1> | <0 1 -1> | 218.2 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 331.7 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 152.6 |
| DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 326.0 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 205.9 |
| InAs (mp-20305) | <1 0 0> | <1 1 -1> | 270.4 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 228.9 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 260.8 |
| KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 279.2 |
| KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 242.3 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 242.3 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 193.9 |
| LiF (mp-1138) | <1 0 0> | <1 1 1> | 279.2 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 260.8 |
| Te2W (mp-22693) | <0 1 1> | <1 -1 -1> | 181.4 |
| Te2W (mp-22693) | <1 0 0> | <1 1 1> | 279.2 |
| Te2W (mp-22693) | <1 1 0> | <1 0 -1> | 228.9 |
| CdS (mp-672) | <1 1 1> | <1 1 0> | 260.8 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 251.9 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 314.9 |
| TePb (mp-19717) | <1 1 0> | <0 1 0> | 193.9 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 284.3 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 331.7 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 187.3 |
| Te2Mo (mp-602) | <1 0 1> | <1 -1 -1> | 272.1 |
| Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 279.2 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 260.8 |
| TePb (mp-19717) | <1 0 0> | <1 1 1> | 209.4 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 331.7 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 284.3 |
| GaSe (mp-1943) | <1 1 0> | <0 0 1> | 236.9 |
| GaSe (mp-1943) | <1 1 1> | <0 0 1> | 236.9 |
| Ag (mp-124) | <1 0 0> | <1 1 0> | 260.8 |
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 |
|---|---|---|---|
| InH11S2O13 (mp-774456) | 0.4395 | 0.023 | 4 |
| Ca5As4(HO2)10 (mp-24436) | 0.5522 | 0.000 | 4 |
| Zn2P2H12O11 (mp-696085) | 0.5418 | 0.021 | 4 |
| AlP2H5O9 (mp-721876) | 0.5628 | 0.016 | 4 |
| FeH6SO6 (mp-744930) | 0.5124 | 0.036 | 4 |
| Ni2P2O9 (mvc-9066) | 0.7205 | 0.217 | 3 |
| As3(HO2)5 (mp-27404) | 0.6040 | 0.000 | 3 |
| Ge7H18O23 (mp-627442) | 0.6486 | 0.076 | 3 |
| Na2ZnP4(H4O5)4 (mp-505561) | 0.4719 | 0.012 | 5 |
| K2ZnP4(HO2)8 (mp-757470) | 0.4879 | 0.001 | 5 |
| NaMgP3(H4O5)2 (mp-849748) | 0.4722 | 0.000 | 5 |
| Li2CrP4(H2O3)6 (mp-779945) | 0.4497 | 0.034 | 5 |
| Li2VP4(H2O3)6 (mp-780300) | 0.4558 | 0.031 | 5 |
| FeBP2H5NO9 (mp-766957) | 0.7443 | 0.000 | 6 |
| InBP2H5NO9 (mp-752709) | 0.7398 | 0.000 | 6 |
| K2FePH5(CO5)2 (mp-604118) | 0.6482 | 0.025 | 6 |
| LiH8C2S2NO5 (mp-605006) | 0.6740 | 0.197 | 6 |
| RbLiMnP3HO10 (mp-763847) | 0.6722 | 0.019 | 6 |
| K2NaCa2TiSi7HO20 (mp-720410) | 0.7452 | 0.000 | 7 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points32 |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P H O |
Final Energy/Atom-6.2269 eV |
Corrected Energy-205.9525 eV
-205.9525 eV = -193.0338 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 1.6820 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)