Final Magnetic Moment0.020 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 / Atom-0.118 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density10.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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> | 25.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 129.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 77.6 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 139.2 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 139.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 25.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 284.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 116.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 116.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 206.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 181.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 243.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 69.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 201.5 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 282.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 116.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 116.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 139.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 143.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 46.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 232.7 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 243.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 256.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 93.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 162.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 161.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 186.2 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 322.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 186.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 161.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 181.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 243.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 143.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 103.4 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 201.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 116.3 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 201.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 302.5 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 243.5 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 143.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 173.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 161.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 279.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 181.0 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 201.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 120.9 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 191.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 129.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 77.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 161.2 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.3176 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1287 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3623 | 0.193 | 4 |
SiHg3 (mp-978652) | 0.0360 | 0.409 | 2 |
TmMg3 (mp-971920) | 0.0610 | 0.008 | 2 |
Ce3Mg (mp-1039470) | 0.0441 | 0.137 | 2 |
CaHg3 (mp-863648) | 0.0628 | 0.000 | 2 |
Mg3Cd (mp-1039426) | 0.0576 | 0.049 | 2 |
Y (mp-1059189) | 0.1101 | 0.003 | 1 |
Er (mp-99) | 0.1348 | 0.010 | 1 |
Dy (mp-88) | 0.1366 | 0.019 | 1 |
Ho (mp-144) | 0.1348 | 0.014 | 1 |
Tm (mp-143) | 0.1358 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Ru_pv |
Final Energy/Atom-9.3445 eV |
Corrected Energy-74.7557 eV
-74.7557 eV = -74.7557 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)