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 OrderingNon-magnetic |
Formation Energy / Atom-1.747 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density4.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVAgO3 |
Band Gap1.919 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 280.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 292.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 106.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 243.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 168.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 224.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 224.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 292.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 224.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 56.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 243.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 243.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 224.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 175.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 56.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 175.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 212.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 224.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 224.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 112.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 56.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 256.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 212.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 243.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 337.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 128.4 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 168.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 292.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 337.0 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 223.0 |
Al (mp-134) | <1 1 1> | <1 0 0> | 56.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 168.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 337.0 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 280.9 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 280.9 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 292.7 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 337.0 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 141.2 |
MoS2 (mp-1434) | <1 1 0> | <1 1 0> | 243.4 |
MoS2 (mp-1434) | <1 1 1> | <1 1 0> | 243.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 112.3 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 243.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 337.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 56.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 175.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 224.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 224.7 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 224.7 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 224.7 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 212.7 |
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 |
---|---|---|---|
MgNi(GeO3)2 (mvc-8356) | 0.3782 | 0.010 | 4 |
MgCr(GeO3)2 (mvc-8398) | 0.3580 | 0.048 | 4 |
MgCr(GeO3)2 (mvc-8438) | 0.3651 | 0.051 | 4 |
MgCo(GeO3)2 (mvc-8349) | 0.3536 | 0.004 | 4 |
LiFe(GeO3)2 (mp-24979) | 0.3680 | 0.007 | 4 |
MoO2 (mvc-6944) | 0.6129 | 0.290 | 2 |
VO2 (mp-777469) | 0.5946 | 0.039 | 2 |
Fe43O64 (mp-705779) | 0.6255 | 0.088 | 2 |
Al2O3 (mp-7048) | 0.6438 | 0.009 | 2 |
Fe5O8 (mp-543082) | 0.6012 | 0.440 | 2 |
VGeO3 (mp-769968) | 0.3336 | 0.060 | 3 |
CdGeO3 (mp-2951) | 0.3195 | 0.001 | 3 |
TiPN3 (mp-989624) | 0.3406 | 0.015 | 3 |
MgSiO3 (mp-4321) | 0.3380 | 0.018 | 3 |
VSiO3 (mp-769952) | 0.3044 | 0.032 | 3 |
K2Mn2P2O7F2 (mp-566013) | 0.5939 | 0.000 | 5 |
Na2TiZn2SiO7 (mp-13810) | 0.5481 | 0.000 | 5 |
LiAlPO4F (mp-41795) | 0.5924 | 0.011 | 5 |
LiMnPO4F (mp-762774) | 0.6023 | 0.054 | 5 |
Li7V7P6(O8F)3 (mp-763895) | 0.5890 | 0.022 | 5 |
Ca10Ta3Ti4Al3(SiO5)10 (mp-534838) | 0.7307 | 0.006 | 6 |
Ca5TaTi3Al(SiO5)5 (mp-720394) | 0.7280 | 0.006 | 6 |
Ca5Ti3NbAl(SiO5)5 (mp-720340) | 0.7165 | 0.010 | 6 |
Na2Gd2MgSi4(O6F)2 (mp-557538) | 0.6962 | 0.000 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.5257 | 0.010 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points12 |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv Ag O |
Final Energy/Atom-6.3325 eV |
Corrected Energy-141.8058 eV
-141.8058 eV = -126.6503 eV (uncorrected energy) - 8.4275 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)