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-1.749 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density5.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVAgO3 |
Band Gap1.643 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 206.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 265.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 330.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 198.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 236.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 206.5 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 264.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 147.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 240.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 294.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 265.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 236.0 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 240.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 265.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 353.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 160.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 88.5 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 330.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 294.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 236.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 265.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 265.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 265.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 236.0 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 264.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 236.0 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 160.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 265.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 324.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 294.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 265.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 353.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 134.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 160.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 66.0 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 330.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 206.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 147.5 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 330.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 324.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 206.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 324.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 353.9 |
BN (mp-984) | <1 1 0> | <1 0 0> | 236.0 |
BN (mp-984) | <1 1 1> | <1 0 0> | 236.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 88.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 134.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 206.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 265.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 324.4 |
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 |
---|---|---|---|
Li4Bi2S7 (mp-753429) | 0.5797 | 0.063 | 3 |
V4(AgO4)3 (mp-763617) | 0.5985 | 0.021 | 3 |
Li2MnF6 (mp-763083) | 0.5560 | 0.216 | 3 |
Ca(SnO2)2 (mvc-7287) | 0.5600 | 0.161 | 3 |
VZnO2 (mvc-12579) | 0.6498 | 0.193 | 3 |
AlSiHO4 (mp-643829) | 0.7050 | 0.084 | 4 |
Ca4Cu5(TeO6)3 (mvc-2833) | 0.6594 | 0.133 | 4 |
Ca2SbWO6 (mvc-5995) | 0.5520 | 0.148 | 4 |
Ca2AgWO6 (mvc-5942) | 0.6629 | 0.086 | 4 |
Ca4Co5(TeO6)3 (mvc-3121) | 0.6934 | 0.241 | 4 |
Li4CrFe(WO6)2 (mp-770069) | 0.7419 | 0.174 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv Ag O |
Final Energy/Atom-6.3428 eV |
Corrected Energy-141.8992 eV
Uncorrected energy = -126.8552 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -141.8992 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)