Final Magnetic Moment0.211 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 / Atom0.007 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density9.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSm + Lu |
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> | 176.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 119.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 237.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 137.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 119.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 119.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 176.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 308.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 220.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 198.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 278.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 119.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 119.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 198.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 137.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 317.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 198.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 264.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 158.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 137.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 275.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 317.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 308.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 220.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 176.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 352.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 68.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 278.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 119.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 198.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 198.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 352.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 278.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 177.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 220.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 119.2 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 220.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 158.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 278.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 278.1 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 245.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 308.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 44.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 220.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 220.1 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 296.5 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 296.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 177.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 198.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 308.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
80 | 25 | 22 | 0 | 0 | 0 |
25 | 80 | 22 | 0 | 0 | 0 |
22 | 22 | 89 | 0 | 0 | 0 |
0 | 0 | 0 | 27 | 0 | 0 |
0 | 0 | 0 | 0 | 27 | 0 |
0 | 0 | 0 | 0 | 0 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.5 | -3.9 | -2.7 | 0 | 0 | 0 |
-3.9 | 14.5 | -2.7 | 0 | 0 | 0 |
-2.7 | -2.7 | 12.6 | 0 | 0 | 0 |
0 | 0 | 0 | 37.3 | 0 | 0 |
0 | 0 | 0 | 0 | 37.3 | 0 |
0 | 0 | 0 | 0 | 0 | 36.6 |
Shear Modulus GV28 GPa |
Bulk Modulus KV43 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR43 GPa |
Shear Modulus GVRH28 GPa |
Bulk Modulus KVRH43 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2852 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.0996 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3614 | 0.193 | 4 |
SmEr3 (mp-978927) | 0.0285 | 0.014 | 2 |
PrTm3 (mp-975651) | 0.0279 | 0.016 | 2 |
LuMg3 (mp-973684) | 0.0229 | 0.014 | 2 |
YLu3 (mp-865596) | 0.0152 | 0.004 | 2 |
Y (mp-1059189) | 0.0623 | 0.003 | 1 |
Dy (mp-88) | 0.0829 | 0.019 | 1 |
Tb (mp-18) | 0.0754 | 0.019 | 1 |
Sc (mp-67) | 0.0754 | 0.000 | 1 |
Lu (mp-145) | 0.0783 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Lu_3 |
Final Energy/Atom-4.5636 eV |
Corrected Energy-36.5084 eV
-36.5084 eV = -36.5084 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)