Final Magnetic Moment-0.000 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-1.141 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. |
Density11.51 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 179.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 298.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 179.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 161.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 212.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 212.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 233.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 92.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 215.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 255.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 138.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 319.5 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 233.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 231.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 170.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 212.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 161.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 131.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 233.5 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 272.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 340.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 212.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 233.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 341.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 263.1 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 213.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 170.3 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 213.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 127.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 215.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 212.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 323.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 231.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 184.8 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 231.0 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 263.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 138.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 319.5 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 233.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 143.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 255.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 341.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 212.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 251.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 215.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 305.3 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 251.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 143.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 255.4 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 231.0 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrCa2In2Ge (mp-619206) | 0.6723 | 0.110 | 4 |
NdAu (mp-999338) | 0.1163 | 0.000 | 2 |
PrPt (mp-12607) | 0.0853 | 0.000 | 2 |
PrAu (mp-999306) | 0.1030 | 0.000 | 2 |
LaPd (mp-1002115) | 0.0527 | 0.000 | 2 |
LaAu (mp-1002136) | 0.1195 | 0.000 | 2 |
Hf2CoP (mp-29154) | 0.7148 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.4726 | 0.017 | 3 |
Si (mp-1001113) | 0.6570 | 0.477 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points72 |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Pt |
Final Energy/Atom-6.5518 eV |
Corrected Energy-26.2070 eV
-26.2070 eV = -26.2070 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)