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 / Atom0.048 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.048 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. |
Density6.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToIn |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 237.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 281.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 71.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 209.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 216.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 121.7 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 64.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 132.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 57.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 152.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 131.9 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 64.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 121.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 57.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 57.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 152.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 132.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 91.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 57.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 273.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 95.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 264.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 162.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 101.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 99.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 162.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 209.9 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 172.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 71.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 95.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 165.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 324.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 273.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 192.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 132.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 190.8 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 237.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 95.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 132.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 162.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 95.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 66.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 165.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 171.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 152.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 314.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 131.9 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 86.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 50.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 99.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
144 | 170 | 71 | 0 | 0 | 0 |
170 | 144 | 71 | 0 | 0 | 0 |
71 | 71 | 144 | 0 | 0 | 0 |
0 | 0 | 0 | -12 | 0 | 0 |
0 | 0 | 0 | 0 | -12 | 0 |
0 | 0 | 0 | 0 | 0 | -13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-17.5 | 21.6 | -2 | 0 | 0 | 0 |
21.6 | -17.5 | -2 | 0 | 0 | 0 |
-2 | -2 | 9 | 0 | 0 | 0 |
0 | 0 | 0 | -83.1 | 0 | 0 |
0 | 0 | 0 | 0 | -83.1 | 0 |
0 | 0 | 0 | 0 | 0 | -78.1 |
Shear Modulus GV1 GPa |
Bulk Modulus KV117 GPa |
Shear Modulus GR-17 GPa |
Bulk Modulus KR110 GPa |
Shear Modulus GVRH-8 GPa |
Bulk Modulus KVRH114 GPa |
Elastic Anisotropy-5.13 |
Poisson's Ratio0.54 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2685 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2199 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4138 | 0.193 | 4 |
Pm3I (mp-976867) | 0.0038 | 0.351 | 2 |
LiRh (mp-600561) | 0.0000 | 0.000 | 2 |
Mg5Sb (mp-1094564) | 0.0027 | 0.116 | 2 |
MgAl (mp-1039019) | 0.0019 | 0.064 | 2 |
Li2Mg (mp-1094576) | 0.0045 | 0.014 | 2 |
He (mp-23156) | 0.0013 | 0.002 | 1 |
Ni (mp-10257) | 0.0056 | 0.026 | 1 |
N2 (mp-12103) | 0.0026 | 0.000 | 1 |
Ag (mp-10597) | 0.0056 | 0.008 | 1 |
H2 (mp-23907) | 0.0002 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d |
Final Energy/Atom-2.7040 eV |
Corrected Energy-5.4079 eV
-5.4079 eV = -5.4079 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)