Final Magnetic Moment0.093 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-0.341 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. |
Density7.64 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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 202.5 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 155.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 158.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 279.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 287.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 125.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 86.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 136.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 251.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 155.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 289.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 260.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 143.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 217.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 143.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 202.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 158.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 279.6 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 144.7 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 115.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 287.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 143.5 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 153.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 248.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 204.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 318.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 217.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 231.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 233.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 307.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 113.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 217.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 233.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 204.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 260.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 143.5 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 287.0 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 248.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 233.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 71.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 90.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 204.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 143.5 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 289.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 248.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 233.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
104 | 33 | 34 | 0 | 0 | 0 |
33 | 104 | 34 | 0 | 0 | 0 |
34 | 34 | 49 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 35 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.6 | -1.5 | -7.8 | 0 | 0 | 0 |
-1.5 | 12.6 | -7.8 | 0 | 0 | 0 |
-7.8 | -7.8 | 31.4 | 0 | 0 | 0 |
0 | 0 | 0 | 51.3 | 0 | 0 |
0 | 0 | 0 | 0 | 51.3 | 0 |
0 | 0 | 0 | 0 | 0 | 28.3 |
Shear Modulus GV25 GPa |
Bulk Modulus KV51 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR44 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH48 GPa |
Elastic Anisotropy0.93 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaHgPb (mp-20879) | 0.3447 | 0.076 | 3 |
YbHgPb (mp-571493) | 0.2034 | 0.082 | 3 |
SmTlCd (mp-1019255) | 0.3741 | 0.008 | 3 |
CeTlCd (mp-1018668) | 0.0801 | 0.052 | 3 |
CeInCu (mp-1077348) | 0.3095 | 0.133 | 3 |
BaF2 (mp-8644) | 0.0523 | 0.136 | 2 |
Cs2Pt (mp-13548) | 0.0460 | 0.041 | 2 |
YCd2 (mp-1331) | 0.0428 | 0.000 | 2 |
CaH2 (mp-24809) | 0.0417 | 0.056 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 Cd |
Final Energy/Atom-2.5500 eV |
Corrected Energy-7.6500 eV
-7.6500 eV = -7.6500 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)