Final Magnetic Moment0.036 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 / Atom0.033 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.246 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. |
Density10.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToUGa3 + U |
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 MauguinP6/mmm [191] |
Hall-P 6 2 |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 186.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 299.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 299.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 62.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 152.9 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 199.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 135.9 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 115.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 115.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 253.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 202.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 235.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 135.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 169.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 326.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 233.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 202.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 62.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 117.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 152.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 271.7 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 207.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 62.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 161.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 288.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 237.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 155.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 326.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 233.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 202.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 220.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 253.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 323.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 135.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 166.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 152.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 322.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 202.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 155.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 235.3 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 205.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 254.8 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 237.8 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 299.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 305.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 295.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 294.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 135.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 169.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 147.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
158 | 38 | 40 | 0 | 0 | 0 |
38 | 158 | 40 | 0 | 0 | 0 |
40 | 40 | 86 | 0 | 0 | 0 |
0 | 0 | 0 | 69 | 0 | 0 |
0 | 0 | 0 | 0 | 69 | 0 |
0 | 0 | 0 | 0 | 0 | 60 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.3 | -1 | -2.9 | 0 | 0 | 0 |
-1 | 7.3 | -2.9 | 0 | 0 | 0 |
-2.9 | -2.9 | 14.4 | 0 | 0 | 0 |
0 | 0 | 0 | 14.4 | 0 | 0 |
0 | 0 | 0 | 0 | 14.4 | 0 |
0 | 0 | 0 | 0 | 0 | 16.7 |
Shear Modulus GV59 GPa |
Bulk Modulus KV71 GPa |
Shear Modulus GR54 GPa |
Bulk Modulus KR65 GPa |
Shear Modulus GVRH56 GPa |
Bulk Modulus KVRH68 GPa |
Elastic Anisotropy0.56 |
Poisson's Ratio0.18 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaNiSb (mp-9235) | 0.0036 | 0.000 | 3 |
SrZnPb (mp-1019280) | 0.0036 | 0.016 | 3 |
YPPt (mp-16304) | 0.0070 | 0.000 | 3 |
UCuGe (mp-11833) | 0.0073 | 0.188 | 3 |
SrAgP (mp-10667) | 0.0037 | 0.000 | 3 |
ThAl2 (mp-669) | 0.0050 | 0.000 | 2 |
TmSi2 (mp-772) | 0.0051 | 0.074 | 2 |
DySi2 (mp-993) | 0.0321 | 0.080 | 2 |
PuSi2 (mp-10186) | 0.0147 | 0.000 | 2 |
ErSi2 (mp-2145) | 0.0172 | 0.058 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Ga_d |
Final Energy/Atom-5.7494 eV |
Corrected Energy-17.2481 eV
-17.2481 eV = -17.2481 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)