Final Magnetic Moment7.242 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.112 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. |
Density9.17 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†
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Crossing TypePoint
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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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 200.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 134.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 272.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 285.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 272.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 188.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 136.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 62.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 136.0 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 118.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 77.7 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 142.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 77.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 314.4 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 285.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 272.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 155.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 310.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 146.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 257.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 272.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 134.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 167.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 194.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 277.5 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 158.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 62.9 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 57.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 269.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 209.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 200.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 134.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 272.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 136.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 104.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 235.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 100.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 77.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 67.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 83.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 62.9 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 118.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 233.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 252.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 330.2 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 200.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 142.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 83.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
154 | 124 | 106 | 0 | 0 | -0 |
124 | 165 | 109 | 0 | 0 | -10 |
106 | 109 | 250 | 0 | 0 | -3 |
0 | 0 | 0 | 45 | -0 | 0 |
0 | 0 | 0 | -0 | 44 | 0 |
-0 | -10 | -3 | 0 | 0 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.9 | -12.2 | -2.3 | 0 | 0 | -5.3 |
-12.2 | 17.1 | -2.2 | 0 | 0 | 6.7 |
-2.3 | -2.2 | 5.9 | 0 | 0 | -0.2 |
0 | 0 | 0 | 22.4 | 0.1 | 0 |
0 | 0 | 0 | 0.1 | 22.5 | 0 |
-5.3 | 6.7 | -0.2 | 0 | 0 | 45.6 |
Shear Modulus GV38 GPa |
Bulk Modulus KV138 GPa |
Shear Modulus GR30 GPa |
Bulk Modulus KR134 GPa |
Shear Modulus GVRH34 GPa |
Bulk Modulus KVRH136 GPa |
Elastic Anisotropy1.37 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeZn3Cu2 (mp-7247) | 0.0383 | 0.000 | 3 |
CeGa3Pd2 (mp-3494) | 0.0184 | 0.000 | 3 |
UAl3Pd2 (mp-4561) | 0.1077 | 0.080 | 3 |
UGa3Pd2 (mp-20899) | 0.0129 | 0.041 | 3 |
LaGa3Pd2 (mp-21201) | 0.0975 | 0.000 | 3 |
ErZn5 (mp-569927) | 0.0023 | 0.013 | 2 |
LaIr5 (mp-1384) | 0.0066 | 0.066 | 2 |
YCo5 (mp-1077022) | 0.0122 | 0.105 | 2 |
NdCu5 (mp-1140) | 0.0023 | 0.000 | 2 |
CaNi5 (mp-774) | 0.0100 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Co |
Final Energy/Atom-6.8031 eV |
Corrected Energy-40.8185 eV
-40.8185 eV = -40.8185 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)