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-0.175 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. |
Density8.50 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 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 274.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 145.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 156.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 62.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 296.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 124.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 83.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 252.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 324.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 156.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 166.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 144.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 288.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 201.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 108.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.1 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 169.5 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 127.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 83.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 152.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 223.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 288.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 332.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 111.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 108.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 83.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 145.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 144.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 144.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 288.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 83.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 108.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 83.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 83.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 72.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 144.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 169.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 296.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 305.2 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 104.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 166.3 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 305.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 290.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 72.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 89.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 145.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
138 | 82 | 55 | 0 | 0 | 0 |
82 | 138 | 55 | 0 | 0 | 0 |
55 | 55 | 63 | 0 | 0 | 0 |
0 | 0 | 0 | 35 | 0 | 0 |
0 | 0 | 0 | 0 | 35 | 0 |
0 | 0 | 0 | 0 | 0 | 28 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13 | -4.9 | -7.1 | 0 | 0 | 0 |
-4.9 | 13 | -7.1 | 0 | 0 | 0 |
-7.1 | -7.1 | 28.2 | 0 | 0 | 0 |
0 | 0 | 0 | 28.3 | 0 | 0 |
0 | 0 | 0 | 0 | 28.3 | 0 |
0 | 0 | 0 | 0 | 0 | 35.8 |
Shear Modulus GV30 GPa |
Bulk Modulus KV80 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR62 GPa |
Shear Modulus GVRH28 GPa |
Bulk Modulus KVRH71 GPa |
Elastic Anisotropy0.90 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeZn3Cu2 (mp-7247) | 0.0179 | 0.000 | 3 |
CeGa3Pd2 (mp-3494) | 0.0389 | 0.000 | 3 |
CeZn3Pd2 (mp-13118) | 0.1136 | 0.000 | 3 |
UGa3Pd2 (mp-20899) | 0.0115 | 0.041 | 3 |
LaGa3Pd2 (mp-21201) | 0.1180 | 0.000 | 3 |
ErCo5 (mp-2740) | 0.0098 | 0.013 | 2 |
YCo5 (mp-1077022) | 0.0128 | 0.000 | 2 |
YCu5 (mp-2797) | 0.0131 | 0.000 | 2 |
SmNi5 (mp-1075) | 0.0072 | 0.000 | 2 |
HoCo5 (mp-2435) | 0.0054 | 0.009 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Cu_pv |
Final Energy/Atom-4.3771 eV |
Corrected Energy-26.2624 eV
-26.2624 eV = -26.2624 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)