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 / Atom0.121 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.133 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. |
Density17.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRe24Mo5 + Mo |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 108.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 203.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 50.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 254.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 228.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 148.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 127.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 260.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 127.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 178.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 203.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 176.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 27.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 185.7 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 148.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 216.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 189.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 228.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 254.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 148.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 330.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 203.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 176.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 127.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 178.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 178.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 54.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 305.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 203.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 189.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 127.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 178.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 162.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 108.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 152.6 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 260.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 264.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 351.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 152.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 279.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 228.9 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 228.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 189.4 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 206.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 330.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 324.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 279.8 |
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) | 0.2646 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2108 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4075 | 0.193 | 4 |
ScAu3 (mp-972895) | 0.0056 | 0.058 | 2 |
MnCu3 (mp-974747) | 0.0038 | 0.093 | 2 |
Re3W (mp-974408) | 0.0047 | 0.130 | 2 |
LiMg5 (mp-1094558) | 0.0074 | 0.019 | 2 |
In (mp-973111) | 0.0110 | 0.048 | 1 |
Rb (mp-975129) | 0.0100 | 0.010 | 1 |
He (mp-23156) | 0.0104 | 0.002 | 1 |
N2 (mp-12103) | 0.0098 | 0.000 | 1 |
Ag (mp-10597) | 0.0091 | 0.008 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv Mo_pv |
Final Energy/Atom-11.9239 eV |
Corrected Energy-95.3915 eV
-95.3915 eV = -95.3915 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)