Final Magnetic Moment0.000 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-1.014 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. |
Density13.82 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
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> | <0 0 1> | 71.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 233.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 161.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 224.8 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 224.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 214.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 233.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 89.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 214.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 53.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 164.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 233.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 287.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 285.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 71.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 215.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 206.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 224.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 305.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 329.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 161.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 214.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 287.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 179.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 71.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 215.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 214.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 269.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 323.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 323.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 329.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 314.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 164.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 233.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 82.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 89.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 224.8 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 269.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 125.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 17.9 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 143.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 233.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 288.5 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 147.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 251.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 161.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 82.4 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 314.7 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 224.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 71.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
203 | 114 | 84 | 0 | 0 | 0 |
114 | 203 | 84 | 0 | 0 | 0 |
84 | 84 | 174 | 0 | 0 | 0 |
0 | 0 | 0 | 40 | 0 | 0 |
0 | 0 | 0 | 0 | 40 | 0 |
0 | 0 | 0 | 0 | 0 | 45 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.7 | -3.5 | -2.1 | 0 | 0 | 0 |
-3.5 | 7.7 | -2.1 | 0 | 0 | 0 |
-2.1 | -2.1 | 7.7 | 0 | 0 | 0 |
0 | 0 | 0 | 24.8 | 0 | 0 |
0 | 0 | 0 | 0 | 24.8 | 0 |
0 | 0 | 0 | 0 | 0 | 22.3 |
Shear Modulus GV45 GPa |
Bulk Modulus KV127 GPa |
Shear Modulus GR44 GPa |
Bulk Modulus KR125 GPa |
Shear Modulus GVRH45 GPa |
Bulk Modulus KVRH126 GPa |
Elastic Anisotropy0.10 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GdInPt2 (mp-22656) | 0.0592 | 0.000 | 3 |
YSnPt2 (mp-1078547) | 0.0871 | 0.000 | 3 |
TbSnPt2 (mp-1078626) | 0.0801 | 0.000 | 3 |
DyInPt2 (mp-1078790) | 0.0905 | 0.000 | 3 |
TbInPt2 (mp-1092248) | 0.0789 | 0.000 | 3 |
YH3 (mp-24513) | 0.6947 | 0.186 | 2 |
ErH3 (mp-1079370) | 0.6884 | 0.195 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Sn_d Pt |
Final Energy/Atom-6.1890 eV |
Corrected Energy-49.5120 eV
Uncorrected energy = -49.5120 eV
Corrected energy = -49.5120 eV
|
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)