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 / Atom-0.461 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.092 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. |
Density8.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoN |
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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 180.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 288.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 223.6 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 109.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 107.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 142.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 50.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 41.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 214.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 64.9 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 109.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 156.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 148.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 284.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 33.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 142.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 175.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 64.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 186.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 164.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 148.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 185.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 187.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 36.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 189.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 108.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 41.2 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 287.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 201.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 214.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 131.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 317.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 228.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 57.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 65.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 142.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 74.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 214.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 33.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 142.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 175.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 16.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 114.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 28.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 64.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 206.1 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 219.0 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 251.9 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.00 | 0.00 | 0.00 |
0.00 | 1.00 | 0.00 |
0.00 | 0.00 | 1.00 |
Dielectric Tensor εij (total) |
---|
Polycrystalline dielectric constant
εpoly∞
|
Polycrystalline dielectric constant
εpoly
|
Refractive Index n |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaNbSe2 (mp-7939) | 0.6987 | 0.000 | 3 |
LiNbS2 (mp-7936) | 0.6135 | 0.000 | 3 |
LiNbSe2 (mp-1025496) | 0.5488 | 0.000 | 3 |
Ca3SiBr2 (mp-567974) | 0.6104 | 0.254 | 3 |
FeWN2 (mp-29076) | 0.5640 | 0.007 | 3 |
YTe (mp-865430) | 0.0116 | 0.000 | 2 |
TbTe (mp-867290) | 0.0001 | 0.000 | 2 |
MoP (mp-219) | 0.0189 | 0.000 | 2 |
TiS (mp-1018028) | 0.0344 | 0.000 | 2 |
BOs (mp-997617) | 0.0265 | 0.000 | 2 |
Na (mp-999501) | 0.7002 | 0.129 | 1 |
Xe (mp-979286) | 0.7221 | 0.006 | 1 |
N2 (mp-1061298) | 0.1172 | 0.000 | 1 |
Li (mp-604313) | 0.5627 | 0.275 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: N Mo_pv |
Final Energy/Atom-9.8682 eV |
Corrected Energy-19.7363 eV
-19.7363 eV = -19.7363 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)