Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.500 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.096 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. |
Density2.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVPO5 + LiPO3 |
Band Gap1.029 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 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 82.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 198.7 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 262.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 132.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 94.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 295.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 316.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 123.0 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 169.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 210.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 264.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 226.4 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 221.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 123.0 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 196.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 66.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 221.6 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 262.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 364.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 82.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 205.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 283.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 298.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 165.6 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 221.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 264.1 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 169.8 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 94.2 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 298.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 295.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 263.5 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 264.1 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 298.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 210.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 132.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 164.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 221.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 295.5 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 221.6 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 298.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 66.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 94.2 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 221.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 264.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 246.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 331.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 123.0 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 56.6 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 339.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 264.9 |
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 |
---|---|---|---|
Cr3(P2O7)2 (mp-569271) | 0.4872 | 0.001 | 3 |
Cr3(P2O7)2 (mp-774562) | 0.4823 | 0.001 | 3 |
FeAsO4 (mp-19398) | 0.5612 | 0.000 | 3 |
P4W3O14 (mvc-1031) | 0.5465 | 0.315 | 3 |
FeSiO3 (mp-562679) | 0.5730 | 0.017 | 3 |
LiMn(PO4)2 (mp-767216) | 0.4029 | 0.230 | 4 |
LiCo(SO4)2 (mp-774464) | 0.5109 | 0.080 | 4 |
LiV(PO4)2 (mp-540450) | 0.5143 | 0.071 | 4 |
LiMo(PO4)2 (mp-540065) | 0.5030 | 0.061 | 4 |
LiMo(PO4)2 (mp-540426) | 0.3739 | 0.063 | 4 |
MoO2 (mvc-6944) | 0.7041 | 0.387 | 2 |
Li7Sc9Fe(SiO3)20 (mp-764979) | 0.5285 | 0.040 | 5 |
K4Li5Ti8(PO5)8 (mp-766028) | 0.5336 | 0.041 | 5 |
LiMnV(PO4)3 (mp-770132) | 0.5529 | 0.041 | 5 |
KLiTi2(PO5)2 (mp-774482) | 0.4593 | 0.027 | 5 |
LiFePO4F (mp-771908) | 0.5294 | 0.037 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5684 | 0.003 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6635 | 0.028 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6559 | 0.041 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.6710 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.7014 | 0.011 | 6 |
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-7.0084 eV |
Corrected Energy-182.5940 eV
Uncorrected energy = -168.2020 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Corrected energy = -182.5940 eV
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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)