Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.000 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density0.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 |
Band Gap1.056 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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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 1> | 313.0 |
GaTe (mp-542812) | <0 0 1> | <1 1 1> | 227.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 254.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 254.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 174.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 313.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 160.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 93.6 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 130.5 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 280.7 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 1> | 199.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 93.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 213.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 261.0 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 75.4 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 1> | 273.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 254.0 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 173.8 |
C (mp-48) | <1 1 0> | <1 0 0> | 100.5 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 213.9 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 199.2 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 251.2 |
C (mp-48) | <1 1 1> | <1 0 0> | 100.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 226.1 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 1> | 227.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 240.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 93.6 |
C (mp-48) | <1 0 0> | <0 0 1> | 213.9 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 142.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 284.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 284.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 217.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 125.6 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 100.5 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 160.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 280.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 173.8 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 107.0 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 200.5 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 213.9 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 326.5 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 120.3 |
C (mp-48) | <1 0 1> | <1 0 1> | 199.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 326.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 318.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 173.8 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 1> | 227.6 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 213.9 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 1> | 256.1 |
PbS (mp-21276) | <1 0 0> | <1 1 1> | 182.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
1 | 0 | 0 | 0 | 0 | 0 |
0 | 1 | 0 | 0 | 0 | 0 |
0 | 0 | 1 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1651 | -655.4 | -359.5 | 0 | 0 | 0 |
-655.4 | 1651 | -359.5 | 0 | 0 | 0 |
-359.5 | -359.5 | 1014.4 | 0 | 0 | 0 |
0 | 0 | 0 | 5068.7 | 0 | 0 |
0 | 0 | 0 | 0 | 5068.7 | 0 |
0 | 0 | 0 | 0 | 0 | 4612.9 |
Shear Modulus GV0 GPa |
Bulk Modulus KV1 GPa |
Shear Modulus GR0 GPa |
Bulk Modulus KR1 GPa |
Shear Modulus GVRH0 GPa |
Bulk Modulus KVRH1 GPa |
Elastic Anisotropy0.29 |
Poisson's Ratio0.34 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.41 | -0.00 | 0.00 |
-0.00 | 1.41 | 0.00 |
0.00 | 0.00 | 1.41 |
Dielectric Tensor εij (total) |
||
---|---|---|
1.41 | -0.00 | 0.00 |
-0.00 | 1.41 | 0.00 |
0.00 | 0.00 | 1.41 |
Polycrystalline dielectric constant
εpoly∞
1.41
|
Polycrystalline dielectric constant
εpoly
1.41
|
Refractive Index n1.19 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2684 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2180 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4132 | 0.193 | 4 |
Pm3I (mp-976867) | 0.0052 | 0.351 | 2 |
LiRh (mp-600561) | 0.0026 | 0.000 | 2 |
Mg5Sb (mp-1094564) | 0.0021 | 0.116 | 2 |
MgAl (mp-1039019) | 0.0007 | 0.064 | 2 |
Li2Mg (mp-1094576) | 0.0056 | 0.014 | 2 |
In (mp-973111) | 0.0026 | 0.048 | 1 |
He (mp-23156) | 0.0013 | 0.002 | 1 |
Ni (mp-10257) | 0.0062 | 0.026 | 1 |
Ag (mp-10597) | 0.0030 | 0.008 | 1 |
H2 (mp-23907) | 0.0027 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: N |
Final Energy/Atom-2.1208 eV |
Corrected Energy-15.9049 eV
-15.9049 eV = -4.2417 eV (uncorrected energy) - 11.6633 eV (MP Gas Correction)
|
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)