Final Magnetic Moment0.002 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-0.646 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. |
Density6.02 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 227.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 227.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 250.2 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 273.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 91.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 127.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 156.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 127.2 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 78.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 254.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 68.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 47.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 254.4 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 264.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 158.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 273.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 273.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 273.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 143.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 250.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 190.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 211.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 95.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 45.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 63.6 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 308.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 341.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 127.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 273.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 113.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 68.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 68.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 113.7 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 273.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 47.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 349.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 295.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 113.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 47.7 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 273.7 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 229.3 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 246.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 272.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 272.9 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 254.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 68.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 47.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 222.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 286.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 341.2 |
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 |
---|---|---|---|
Hf2NiP (mp-5918) | 0.4011 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.4763 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.4069 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.4703 | 0.000 | 3 |
SrCa2In2Ge (mp-619206) | 0.5510 | 0.106 | 4 |
PrSi (mp-9968) | 0.0392 | 0.000 | 2 |
NdSi (mp-9967) | 0.0352 | 0.000 | 2 |
SmSi (mp-1025489) | 0.1014 | 0.000 | 2 |
GdSi (mp-601371) | 0.1237 | 0.000 | 2 |
LaSi (mp-1860) | 0.1130 | 0.012 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Si |
Final Energy/Atom-6.3240 eV |
Corrected Energy-50.5921 eV
-50.5921 eV = -50.5921 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)