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 / Atom0.002 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density1.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.000 | 110.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.001 | 158.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.002 | 306.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.003 | 85.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.003 | 49.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.003 | 36.7 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.004 | 159.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.004 | 195.8 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 0.004 | 129.4 |
C (mp-48) | <1 1 0> | <1 0 1> | 0.005 | 232.9 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 0.005 | 250.8 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.005 | 159.1 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.008 | 195.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.008 | 257.0 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.009 | 159.6 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 0.012 | 165.4 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.012 | 159.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.012 | 134.6 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 0> | 0.013 | 276.4 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 0.013 | 257.0 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.013 | 232.6 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.014 | 232.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.014 | 85.7 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 0.014 | 232.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.015 | 85.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.016 | 158.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.019 | 158.0 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.020 | 183.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 0.021 | 248.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 0.023 | 183.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.023 | 195.8 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 0.024 | 310.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.024 | 182.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.026 | 49.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.026 | 85.7 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | 0.026 | 362.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.027 | 232.6 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.027 | 195.8 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.027 | 183.6 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.028 | 182.4 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.028 | 182.4 |
Ga2O3 (mp-886) | <1 1 1> | <1 0 0> | 0.029 | 250.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.030 | 342.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.032 | 134.6 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.035 | 232.6 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.035 | 182.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 0.037 | 181.1 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.037 | 273.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.037 | 97.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.038 | 232.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
14 | 7 | 5 | 0 | 0 | 0 |
7 | 14 | 5 | 0 | 0 | 0 |
5 | 5 | 18 | 0 | 0 | 0 |
0 | 0 | 0 | 3 | 0 | 0 |
0 | 0 | 0 | 0 | 3 | 0 |
0 | 0 | 0 | 0 | 0 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
105.8 | -51.8 | -14 | 0 | 0 | 0 |
-51.8 | 105.8 | -14 | 0 | 0 | 0 |
-14 | -14 | 62.3 | 0 | 0 | 0 |
0 | 0 | 0 | 337.9 | 0 | 0 |
0 | 0 | 0 | 0 | 337.9 | 0 |
0 | 0 | 0 | 0 | 0 | 315.2 |
Shear Modulus GV4 GPa |
Bulk Modulus KV9 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR9 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH9 GPa |
Elastic Anisotropy0.47 |
Poisson's Ratio0.32 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -1.311 | 37.101 | 0.434 | 4.054 | |||
pack_evans_james | -1.311 | 37.102 | 0.048 | 2.689 | |||
vinet | -1.311 | 37.090 | 0.439 | 4.082 | |||
tait | -1.311 | 37.080 | 0.049 | 4.796 | |||
birch_euler | -1.311 | 37.097 | 0.054 | -0.298 | |||
pourier_tarantola | -1.311 | 37.090 | 0.008 | 1.710 | |||
birch_lagrange | -1.312 | 37.103 | 0.030 | 5.482 | |||
murnaghan | -1.311 | 37.126 | 0.047 | 2.600 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2668 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2003 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4072 | 0.193 | 4 |
AsAu3 (mp-984353) | 0.0039 | 0.151 | 2 |
LiMg2 (mp-973374) | 0.0097 | 0.000 | 2 |
Re3Ni (mp-862604) | 0.0042 | 0.000 | 2 |
Mg2Sb (mp-1094541) | 0.0090 | 0.261 | 2 |
Co (mp-987206) | 0.0012 | 0.000 | 1 |
Co (mp-54) | 0.0012 | 0.000 | 1 |
Tl (mp-82) | 0.0078 | 0.003 | 1 |
Re (mp-8) | 0.0078 | 0.000 | 1 |
Cs (mp-11832) | 0.0001 | 0.035 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv |
Final Energy/Atom-1.3122 eV |
Corrected Energy-2.6244 eV
-2.6244 eV = -2.6244 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)