Final Magnetic Moment3.703 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.336 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. |
Density9.40 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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> | 74.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 222.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 74.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 253.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 74.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 238.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 283.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 133.5 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 140.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 125.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 251.6 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 133.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 94.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 74.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 174.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 44.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 164.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 243.7 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 208.9 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 328.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 278.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 133.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 283.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 238.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 194.0 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 174.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 44.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 94.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 223.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 62.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 133.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 222.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 93.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 266.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 69.6 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 133.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 94.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 74.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 94.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 133.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 94.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 223.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 343.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 314.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 298.5 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 266.9 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 243.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 220.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 268.6 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
USbSe (mp-9937) | 0.0484 | 0.000 | 3 |
CeAsS (mp-5908) | 0.1478 | 0.029 | 3 |
USiS (mp-754474) | 0.1704 | 0.000 | 3 |
UAsS (mp-4374) | 0.0155 | 0.000 | 3 |
UAsP (mp-1077201) | 0.1693 | 0.000 | 3 |
ThAs2 (mp-7097) | 0.2615 | 0.000 | 2 |
UP2 (mp-413) | 0.2949 | 0.000 | 2 |
UAs2 (mp-1657) | 0.2801 | 0.000 | 2 |
NpAs2 (mp-19867) | 0.2596 | 0.000 | 2 |
YbTe2 (mp-1077459) | 0.2316 | 0.120 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Np As S |
Final Energy/Atom-8.3624 eV |
Corrected Energy-51.5013 eV
-51.5013 eV = -50.1744 eV (uncorrected energy) - 1.3269 eV (MP Anion 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)