Final Magnetic Moment6.000 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-2.568 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.055 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. |
Density3.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2ZnO4 + Zn3(PO4)2 + VPO4 |
Band Gap1.601 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/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 -1> | 221.6 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 221.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 296.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 194.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 345.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 323.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 246.7 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 152.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 88.1 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 98.7 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 98.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 197.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 176.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 323.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 64.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 323.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 129.3 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 176.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 272.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 148.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 228.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 345.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 345.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 345.3 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 264.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 152.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 228.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 246.7 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 176.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 76.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 323.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 221.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 98.7 |
BN (mp-984) | <1 0 1> | <0 1 1> | 181.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 98.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 98.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 299.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 228.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 221.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 258.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 228.5 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 295.5 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 264.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 228.5 |
Al (mp-134) | <1 1 0> | <0 1 0> | 228.5 |
Al (mp-134) | <1 1 1> | <1 0 -1> | 221.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 194.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 64.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 295.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 176.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ni6P7O24 (mp-504372) | 0.5022 | 0.023 | 3 |
Fe7(AsO4)6 (mp-542660) | 0.5386 | 0.000 | 3 |
Cr7(PO4)6 (mp-505154) | 0.5662 | 0.002 | 3 |
Ni5(PO4)4 (mp-32329) | 0.5728 | 0.046 | 3 |
CuMoO4 (mp-652716) | 0.5859 | 0.027 | 3 |
LiCr3P3O13 (mp-1012789) | 0.2568 | 0.036 | 4 |
ZnMo3P3O13 (mvc-10475) | 0.2752 | 0.037 | 4 |
ZnNi3P3O13 (mvc-10644) | 0.2490 | 0.146 | 4 |
LiMn3P3O13 (mp-1013917) | 0.2179 | 0.018 | 4 |
LiFe3P3O13 (mp-1013899) | 0.2099 | 0.048 | 4 |
LiFeP2HO8 (mp-762277) | 0.5962 | 0.072 | 5 |
LiV3Fe2CuO12 (mp-767459) | 0.4740 | 0.017 | 5 |
Li3V2P4(HO8)2 (mp-781013) | 0.5964 | 0.067 | 5 |
Li3V2P4(HO8)2 (mp-776714) | 0.6089 | 0.000 | 5 |
LiTiPO4F (mp-25420) | 0.6007 | 0.058 | 5 |
LiVCrP2(O4F)2 (mp-767700) | 0.5581 | 0.011 | 6 |
LiVCrP2(O4F)2 (mp-767464) | 0.5395 | 0.011 | 6 |
LiVCrP2(O4F)2 (mp-765305) | 0.5549 | 0.008 | 6 |
LiVCrP2(O4F)2 (mp-765118) | 0.5493 | 0.007 | 6 |
LiVCrP2(O4F)2 (mp-765173) | 0.5483 | 0.007 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv Zn P O |
Final Energy/Atom-7.3131 eV |
Corrected Energy-320.8747 eV
-320.8747 eV = -292.5231 eV (uncorrected energy) - 18.2595 eV (MP Anion Correction) - 10.0920 eV (MP Advanced Correction)
|
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)