Final Magnetic Moment3.019 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-2.794 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.078 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. |
Density3.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV3O5 + Li2VSiO5 + SiO2 |
Band Gap0.802 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 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 199.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 171.1 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 231.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 285.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 197.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 231.6 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 65.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 142.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 131.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 256.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 142.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 57.0 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 65.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 118.6 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 246.9 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 65.8 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 199.6 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 199.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 197.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 329.0 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 246.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 118.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 59.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 285.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 199.6 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 227.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 147.9 |
Al (mp-134) | <1 0 0> | <1 1 0> | 65.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 197.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 199.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 313.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 227.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 341.6 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 65.8 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 313.6 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 142.6 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 237.2 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 199.6 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 197.4 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 1> | 227.8 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 142.6 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 171.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 246.4 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 263.2 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 313.6 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 197.4 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 263.2 |
C (mp-66) | <1 0 0> | <0 1 0> | 256.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 147.9 |
C (mp-66) | <1 1 1> | <1 0 0> | 177.9 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ni2PO5 (mp-769619) | 0.4811 | 0.042 | 3 |
LiMnF3 (mp-778800) | 0.5036 | 0.076 | 3 |
Na2W2O7 (mp-25800) | 0.4656 | 0.021 | 3 |
LiVO3 (mp-19373) | 0.4535 | 0.020 | 3 |
Mn4(PO4)3 (mp-32010) | 0.4753 | 0.142 | 3 |
Li3Cr3(CuO6)2 (mp-774351) | 0.4222 | 0.064 | 4 |
LiFe4(PO4)4 (mp-632692) | 0.4249 | 0.026 | 4 |
Li2V5CoO12 (mp-776322) | 0.3417 | 0.158 | 4 |
Li3Fe3(PO4)4 (mp-31828) | 0.4161 | 0.070 | 4 |
Li3Mn2(PO4)3 (mp-695845) | 0.3763 | 0.192 | 4 |
VO2 (mvc-6918) | 0.7051 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.5924 | 0.387 | 2 |
Li8Fe3Sn(PO4)6 (mp-775125) | 0.4436 | 0.240 | 5 |
Li3MnV(PO4)3 (mp-780675) | 0.4571 | 0.222 | 5 |
ZnCuNiP2O9 (mvc-8436) | 0.4418 | 0.113 | 5 |
Li2MnV(PO4)3 (mp-770169) | 0.4592 | 0.026 | 5 |
Li3MnV(PO4)3 (mp-774297) | 0.4508 | 0.192 | 5 |
Li4Mn2CrNi3(PO4)6 (mp-775171) | 0.5081 | 0.085 | 6 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.4720 | 0.085 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.4836 | 0.080 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.5141 | 1.367 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.4764 | 0.778 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7132 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Si O |
Final Energy/Atom-7.5261 eV |
Corrected Energy-213.6437 eV
-213.6437 eV = -195.6791 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 6.7280 eV (MP Advanced Correction)
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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)