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 / Atom0.144 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.294 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. |
Density16.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToReSi + Re |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 71.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 78.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 126.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 130.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 26.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 142.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 287.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 170.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 170.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 121.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 170.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 294.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 235.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 194.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 168.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 26.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 267.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 287.4 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 142.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 121.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 194.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 170.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 210.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 48.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 316.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 194.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 168.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 97.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 214.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 218.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 168.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 313.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 294.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 194.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 168.4 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 336.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 294.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 235.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 249.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 252.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 321.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 104.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 121.6 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 356.9 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 249.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 252.7 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 321.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 178.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 218.8 |
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) | 0.2417 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1019 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3425 | 0.193 | 4 |
Li3Ag (mp-977126) | 0.0304 | 0.008 | 2 |
LiCd3 (mp-865612) | 0.0261 | 0.001 | 2 |
Ac3Er (mp-985294) | 0.0292 | 0.072 | 2 |
Mg3Zn (mp-1094451) | 0.0290 | 0.021 | 2 |
Ca3Mg (mp-1094989) | 0.0219 | 0.028 | 2 |
Pr (mp-1059256) | 0.1023 | 0.029 | 1 |
Ti (mp-46) | 0.1048 | 0.004 | 1 |
Fe (mp-136) | 0.1037 | 0.097 | 1 |
Ca (mp-1064227) | 0.0913 | 0.001 | 1 |
Sc (mp-1057622) | 0.1038 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv Si |
Final Energy/Atom-10.5453 eV |
Corrected Energy-84.3623 eV
-84.3623 eV = -84.3623 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)