Final Magnetic Moment0.001 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 / Atom0.090 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.090 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. |
Density8.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToIn + InBi |
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> | 327.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 231.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 222.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 109.1 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 165.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 289.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 92.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 128.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 257.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 130.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 92.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 278.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 18.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 185.7 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 160.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 148.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 218.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 190.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 148.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 315.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 55.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 278.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 92.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 132.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 315.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 190.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 132.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 54.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 278.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 130.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 352.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 92.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 66.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 109.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 92.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 27.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 289.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 371.4 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 253.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 81.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 241.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 190.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 253.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 185.7 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 289.4 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 337.4 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 128.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
45 | 51 | 35 | 0 | 0 | 0 |
51 | 45 | 35 | 0 | 0 | 0 |
35 | 35 | 62 | 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) |
|||||
---|---|---|---|---|---|
-67.3 | 84.8 | -9.7 | 0 | 0 | 0 |
84.8 | -67.3 | -9.7 | 0 | 0 | 0 |
-9.7 | -9.7 | 27 | 0 | 0 | 0 |
0 | 0 | 0 | 304.7 | 0 | 0 |
0 | 0 | 0 | 0 | 304.7 | 0 |
0 | 0 | 0 | 0 | 0 | -304.3 |
Shear Modulus GV3 GPa |
Bulk Modulus KV44 GPa |
Shear Modulus GR67 GPa |
Bulk Modulus KR44 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH44 GPa |
Elastic Anisotropy-4.80 |
Poisson's Ratio0.18 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
USnPd (mp-20762) | 0.0478 | 0.041 | 3 |
MnCoSn (mp-1024996) | 0.0171 | 0.367 | 3 |
VFeSb (mp-1077808) | 0.0213 | 0.468 | 3 |
UCuSn (mp-1072756) | 0.0365 | 0.107 | 3 |
SrAgSb (mp-11217) | 0.0618 | 0.214 | 3 |
NiS2 (mp-849075) | 0.0379 | 1.104 | 2 |
U2Ti (mp-1709) | 0.0356 | 0.000 | 2 |
UHg2 (mp-1754) | 0.0380 | 0.108 | 2 |
NbAu2 (mp-1606) | 0.0050 | 0.000 | 2 |
Ti2Sn (mp-30875) | 0.0383 | 0.000 | 2 |
Ti (mp-72) | 0.3057 | 0.000 | 1 |
Li (mp-1063005) | 0.0029 | 0.019 | 1 |
Hf (mp-1009460) | 0.2951 | 0.045 | 1 |
Hg (mp-10861) | 0.0230 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d Bi |
Final Energy/Atom-3.0415 eV |
Corrected Energy-9.1246 eV
-9.1246 eV = -9.1246 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)