Final Magnetic Moment0.225 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.702 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. |
Density16.55 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> | <0 0 1> | 25.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 69.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 75.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 124.7 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 125.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 25.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 173.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 207.8 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 138.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 168.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 120.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 168.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 175.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 192.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 166.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 175.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 120.0 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 290.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 120.0 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 277.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 240.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 138.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 240.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 48.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 166.2 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 243.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 166.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 150.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 168.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 216.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 326.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 192.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 166.2 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 332.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 175.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 243.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 249.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 312.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 175.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 120.0 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 290.9 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 347.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 311.9 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 83.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 249.4 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 312.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 173.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 339.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 120.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 175.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
262 | 158 | 161 | 0 | 0 | 0 |
158 | 262 | 161 | 0 | 0 | 0 |
161 | 161 | 395 | 0 | 0 | 0 |
0 | 0 | 0 | 66 | 0 | 0 |
0 | 0 | 0 | 0 | 66 | 0 |
0 | 0 | 0 | 0 | 0 | 52 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.5 | -3.1 | -1.4 | 0 | 0 | 0 |
-3.1 | 6.5 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 3.7 | 0 | 0 | 0 |
0 | 0 | 0 | 15.2 | 0 | 0 |
0 | 0 | 0 | 0 | 15.2 | 0 |
0 | 0 | 0 | 0 | 0 | 19.2 |
Shear Modulus GV66 GPa |
Bulk Modulus KV208 GPa |
Shear Modulus GR63 GPa |
Bulk Modulus KR201 GPa |
Shear Modulus GVRH64 GPa |
Bulk Modulus KVRH205 GPa |
Elastic Anisotropy0.30 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeZn3Cu2 (mp-7247) | 0.1184 | 0.000 | 3 |
LaNi3Rh2 (mp-1018743) | 0.0188 | 0.065 | 3 |
HoCo3Cu2 (mp-1018723) | 0.0359 | 0.043 | 3 |
CeZn3Pd2 (mp-13118) | 0.0232 | 0.000 | 3 |
UGa3Pd2 (mp-20899) | 0.1459 | 0.041 | 3 |
DyRh5 (mp-30620) | 0.0044 | 0.076 | 2 |
CeCo5 (mp-991078) | 0.0187 | 0.016 | 2 |
TbRh5 (mp-11562) | 0.0133 | 0.070 | 2 |
YRh5 (mp-11565) | 0.0180 | 0.083 | 2 |
CeCo5 (mp-764) | 0.0159 | 0.016 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Pt |
Final Energy/Atom-6.7497 eV |
Corrected Energy-40.4985 eV
-40.4985 eV = -40.4985 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)