Final Magnetic Moment0.004 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-0.008 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.086 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. |
Density7.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnBe2 + Mn |
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> | <0 0 1> | 79.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 289.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 99.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 194.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 59.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 194.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 328.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 258.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 79.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 154.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 270.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 267.7 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 249.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 59.6 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 138.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 173.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 309.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 251.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 258.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 251.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 251.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 347.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 267.7 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 277.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 194.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 133.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 154.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 231.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 167.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 193.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 272.5 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 194.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 212.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 258.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 99.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 194.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 59.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 33.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 115.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 258.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 231.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 194.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 139.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 212.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 267.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 59.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 59.6 |
Al (mp-134) | <1 0 0> | <1 1 0> | 33.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 115.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 258.4 |
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) | 0.2516 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1402 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3104 | 0.193 | 4 |
PPb3 (mp-984100) | 0.0785 | 0.259 | 2 |
Tl3Ru (mp-980038) | 0.0624 | 0.652 | 2 |
MnSn3 (mp-974906) | 0.0559 | 0.279 | 2 |
K3Y (mp-976373) | 0.0766 | 0.563 | 2 |
Mg3Bi (mp-1039075) | 0.0771 | 0.059 | 2 |
Y (mp-1059189) | 0.1546 | 0.004 | 1 |
Tb (mp-18) | 0.1720 | 0.019 | 1 |
Sc (mp-67) | 0.1724 | 0.000 | 1 |
Ca (mp-1064227) | 0.1665 | 0.007 | 1 |
Lu (mp-145) | 0.1727 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Be_sv |
Final Energy/Atom-7.8137 eV |
Corrected Energy-62.5098 eV
-62.5098 eV = -62.5098 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)