Final Magnetic Moment0.009 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 / Atom0.179 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.209 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. |
Density7.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnZn3 |
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 0 0> | <1 0 1> | 70.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 77.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 123.7 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 129.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 25.9 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 140.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 285.3 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 140.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 233.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 119.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 166.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 181.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 190.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 165.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 71.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 166.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 285.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 140.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 119.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 238.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 140.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 146.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 47.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 309.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 190.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 165.0 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 329.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 247.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 261.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 309.5 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 246.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 176.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 214.3 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 206.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 77.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 214.3 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 292.3 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 281.7 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 211.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 119.0 |
BN (mp-984) | <1 0 0> | <1 1 0> | 288.7 |
BN (mp-984) | <1 0 1> | <1 0 1> | 105.6 |
BN (mp-984) | <1 1 1> | <1 1 0> | 206.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 311.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 146.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 103.7 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 119.0 |
Al (mp-134) | <1 0 0> | <1 0 1> | 246.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 247.4 |
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) | 0.2564 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1170 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3664 | 0.193 | 4 |
LiLu3 (mp-973493) | 0.0207 | 0.176 | 2 |
Tm3Mg (mp-980660) | 0.0139 | 0.040 | 2 |
LaTb3 (mp-972257) | 0.0191 | 0.030 | 2 |
MnIr3 (mp-865022) | 0.0210 | 0.000 | 2 |
Mg3Ga (mp-1094652) | 0.0189 | 0.031 | 2 |
Pr (mp-1059256) | 0.0582 | 0.029 | 1 |
Be (mp-87) | 0.0583 | 0.000 | 1 |
Os (mp-49) | 0.0585 | 0.000 | 1 |
Fe (mp-136) | 0.0573 | 0.097 | 1 |
Sc (mp-1057622) | 0.0578 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Zn |
Final Energy/Atom-3.0557 eV |
Corrected Energy-24.4454 eV
-24.4454 eV = -24.4454 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)