Final Magnetic Moment0.018 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 / Atom0.081 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.081 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. |
Density8.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCe |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 175.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 209.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 230.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 110.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 167.3 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 130.1 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 271.8 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 195.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 292.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 147.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 32.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 93.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 175.0 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 162.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 230.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 64.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 9.2 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 83.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 138.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 147.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 156.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 169.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 138.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 97.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 322.3 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 162.6 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 230.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 285.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 92.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 359.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 93.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 187.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 281.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 193.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 32.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 93.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 175.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 32.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 67.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 112.6 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 292.6 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 294.7 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 230.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 64.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 230.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 340.8 |
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) | 0.3970 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3131 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4433 | 0.193 | 4 |
VMo (mp-995205) | 0.0488 | 0.389 | 2 |
USn (mp-972495) | 0.0127 | 0.126 | 2 |
NaCu (mp-976292) | 0.0633 | 0.386 | 2 |
PaPt3 (mp-862858) | 0.0422 | 0.000 | 2 |
UPt3 (mp-30855) | 0.0319 | 0.000 | 2 |
Xe (mp-972256) | 0.2171 | 0.000 | 1 |
Cr (mp-89) | 0.0812 | 0.420 | 1 |
Er (mp-99) | 0.2227 | 0.007 | 1 |
Ho (mp-144) | 0.2228 | 0.010 | 1 |
Tm (mp-143) | 0.2265 | 0.004 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce |
Final Energy/Atom-5.8517 eV |
Corrected Energy-11.7033 eV
-11.7033 eV = -11.7033 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)