Final Magnetic Moment0.001 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-0.401 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. |
Density9.70 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 |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
|
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> | <1 1 1> | 182.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 245.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 165.7 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 145.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 191.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 136.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 114.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 114.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 82.0 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 255.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 63.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 145.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 290.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 165.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 217.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 165.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 165.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 217.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 191.2 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 245.9 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 218.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 273.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 318.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 318.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 109.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 136.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 36.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 191.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 109.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 63.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 145.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 290.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 217.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 127.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 229.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 63.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 76.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 145.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 191.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 48.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 51.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 217.5 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 327.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 290.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 63.7 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 218.6 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 145.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 63.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 245.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 145.9 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
UGeS (mp-638018) | 0.2058 | 0.494 | 3 |
USiS (mp-7932) | 0.1925 | 0.579 | 3 |
PbBrCl (mp-995147) | 0.3207 | 0.053 | 3 |
NiGePd (mp-3274) | 0.1286 | 0.000 | 3 |
NiPRh (mp-1018823) | 0.1745 | 0.000 | 3 |
EuO2 (mp-1018700) | 0.2177 | 0.149 | 2 |
Mg2Si (mp-1074652) | 0.3189 | 0.088 | 2 |
Ca2As (mp-10106) | 0.3047 | 0.041 | 2 |
Sr2As (mp-15697) | 0.2925 | 0.075 | 2 |
Mn2As (mp-610522) | 0.2515 | 0.016 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv As Rh_pv |
Final Energy/Atom-6.3357 eV |
Corrected Energy-38.0140 eV
-38.0140 eV = -38.0140 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)