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 / Atom0.011 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density8.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSm + Tm |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 178.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 240.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 223.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 200.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 120.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 240.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 267.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 133.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 300.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 312.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 120.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 160.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 139.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 178.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 312.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 300.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 120.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 200.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 139.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 321.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 312.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 223.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 120.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 321.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 160.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 321.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 281.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 223.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 223.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 160.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 139.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 178.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 321.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 160.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 69.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 281.0 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 223.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 281.0 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 247.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 44.6 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 200.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 200.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 281.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 180.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 208.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 120.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 281.0 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 247.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 44.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 312.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
75 | 23 | 24 | 0 | 0 | 0 |
23 | 75 | 24 | 0 | 0 | 0 |
24 | 24 | 83 | 0 | 0 | 0 |
0 | 0 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 25 | 0 |
0 | 0 | 0 | 0 | 0 | 26 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.7 | -3.6 | -3.5 | 0 | 0 | 0 |
-3.6 | 15.7 | -3.5 | 0 | 0 | 0 |
-3.5 | -3.5 | 14.1 | 0 | 0 | 0 |
0 | 0 | 0 | 39.4 | 0 | 0 |
0 | 0 | 0 | 0 | 39.4 | 0 |
0 | 0 | 0 | 0 | 0 | 38.6 |
Shear Modulus GV26 GPa |
Bulk Modulus KV42 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR42 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH42 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2952 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1214 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3773 | 0.193 | 4 |
ErLu3 (mp-985437) | 0.0234 | 0.002 | 2 |
LiMg2 (mp-1094605) | 0.0248 | 0.031 | 2 |
Ho3Lu (mp-973689) | 0.0262 | 0.008 | 2 |
YbHg3 (mp-865171) | 0.0049 | 0.000 | 2 |
Mg5Sn (mp-1094189) | 0.0208 | 0.062 | 2 |
Dy (mp-88) | 0.0461 | 0.019 | 1 |
Y (mp-112) | 0.0461 | 0.003 | 1 |
Tb (mp-18) | 0.0388 | 0.019 | 1 |
Sc (mp-67) | 0.0426 | 0.000 | 1 |
Lu (mp-145) | 0.0405 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Tm_3 |
Final Energy/Atom-4.5246 eV |
Corrected Energy-36.1967 eV
-36.1967 eV = -36.1967 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)