Final Magnetic Moment1.920 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 / Atom0.390 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.390 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. |
Density16.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRu + Au |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 275.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 302.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 207.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 110.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 236.7 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 56.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 333.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 302.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 168.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 207.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 137.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 192.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 282.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 207.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 118.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 192.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 55.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 275.0 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 280.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 88.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 56.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 142.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 280.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 207.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 161.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 333.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 137.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 55.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 220.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 207.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 137.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 192.5 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 282.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 147.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 118.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.6 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 201.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 282.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 192.5 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 201.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 266.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 190.5 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 121.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 118.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 323.1 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 192.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 220.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 336.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 190.5 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2460 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1399 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3687 | 0.193 | 4 |
CuAg3 (mp-984351) | 0.0155 | 0.086 | 2 |
Lu3U (mp-973165) | 0.0100 | 0.388 | 2 |
YbPm3 (mp-981563) | 0.0191 | 0.081 | 2 |
Sm3Gd (mp-1005895) | 0.0148 | 0.022 | 2 |
Ac3Sm (mp-985547) | 0.0137 | 0.053 | 2 |
Xe (mp-570510) | 0.0605 | 0.000 | 1 |
Gd (mp-155) | 0.0606 | 0.000 | 1 |
Li (mp-10173) | 0.0615 | 0.003 | 1 |
Gd (mp-910209) | 0.0605 | 0.000 | 1 |
Zr (mp-131) | 0.0606 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ru_pv Au |
Final Energy/Atom-4.3838 eV |
Corrected Energy-35.0704 eV
-35.0704 eV = -35.0704 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)