Final Magnetic Moment0.012 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 / Atom0.170 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.255 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. |
Density8.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMo2C + C |
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 |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 8.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 47.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 90.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 81.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 139.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 82.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 155.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 229.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 57.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 189.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 163.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 204.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 106.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 155.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 130.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 147.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 261.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 155.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 331.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 310.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 261.8 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 288.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 73.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 24.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 212.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 73.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 246.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 122.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 212.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 130.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 261.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 229.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 246.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 286.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 189.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 163.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 204.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 229.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 57.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 220.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 163.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 106.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 319.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 220.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 246.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 32.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 94.8 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 94.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 171.8 |
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 |
---|---|---|---|
Mn17Nb31N48 (mp-685705) | 0.1616 | 0.120 | 3 |
Li11Ta37N48 (mp-685440) | 0.1881 | 0.053 | 3 |
LiCoO2 (mp-765899) | 0.2579 | 0.093 | 3 |
LiFeO2 (mp-774101) | 0.2630 | 0.379 | 3 |
MgTa2N3 (mp-39105) | 0.2667 | 0.000 | 3 |
Li24Mn7Cr5O36 (mp-770312) | 0.4334 | 0.022 | 4 |
Li7Si2(NiO4)3 (mp-761346) | 0.4280 | 0.064 | 4 |
Li7Cr3(SiO6)2 (mp-761316) | 0.3488 | 0.070 | 4 |
Li7Ti3(SiO6)2 (mp-766202) | 0.3583 | 0.075 | 4 |
Li7Fe3(SiO6)2 (mp-761782) | 0.3490 | 0.079 | 4 |
TiP (mp-739) | 0.2621 | 0.000 | 2 |
HfAs (mp-9954) | 0.2614 | 0.000 | 2 |
ZrAs (mp-1682) | 0.2854 | 0.000 | 2 |
ScTe (mp-1079832) | 0.2375 | 0.021 | 2 |
TiAs (mp-1822) | 0.2213 | 0.000 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5370 | 0.005 | 5 |
Na (mp-999501) | 0.6734 | 0.116 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv C |
Final Energy/Atom-9.8666 eV |
Corrected Energy-118.3987 eV
-118.3987 eV = -118.3987 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)