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-0.138 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density7.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 340.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 252.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 235.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 189.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 201.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 302.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 191.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 151.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 254.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 47.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 168.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 151.2 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 151.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 235.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 335.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 201.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 113.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 143.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 189.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 84.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 352.9 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 302.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 95.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 168.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 302.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 134.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 235.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 151.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 168.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 47.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 84.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 189.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 268.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 254.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 47.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 117.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 319.2 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 237.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 47.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 218.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 264.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 287.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 201.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 151.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 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 |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.3636 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.5220 | 0.057 | 4 |
K3Hg (mp-983365) | 0.0286 | 0.057 | 2 |
Sr3Lu (mp-972300) | 0.0078 | 0.236 | 2 |
ErRu3 (mp-984705) | 0.0041 | 0.402 | 2 |
YbTm3 (mp-980196) | 0.0082 | 0.134 | 2 |
FeNi (mp-2213) | 0.0233 | 0.000 | 2 |
LiCa6Ge (mp-12609) | 0.1563 | 0.184 | 3 |
ZnCu2Ni (mp-30593) | 0.2874 | 0.002 | 3 |
Cr22Ni50Mo3 (mp-767825) | 0.3808 | 0.000 | 3 |
GaCo2Ni (mp-1018060) | 0.1658 | 0.080 | 3 |
CrCoPt2 (mp-570863) | 0.2043 | 0.035 | 3 |
Sc (mp-36) | 0.1562 | 0.044 | 1 |
Dy (mp-10750) | 0.1401 | 0.014 | 1 |
Th (mp-37) | 0.0949 | 0.000 | 1 |
Hg (mp-753304) | 0.1373 | 0.012 | 1 |
Pr (mp-20537) | 0.1512 | 0.010 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ag |
Final Energy/Atom-2.7388 eV |
Corrected Energy-10.9552 eV
-10.9552 eV = -10.9552 eV (uncorrected energy)
|
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)