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 / Atom0.246 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. |
Density15.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToIr + Pb |
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 |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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> | 106.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 320.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 61.0 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 198.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 190.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 183.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 228.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 339.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 305.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 198.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 95.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 330.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 320.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 228.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 198.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 61.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 290.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 259.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 119.1 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 123.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 198.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 143.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 238.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 247.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 290.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 95.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 262.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 309.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 165.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 190.6 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 220.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 214.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 198.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 15.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 143.0 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 206.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 23.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 152.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 320.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 228.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 95.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 330.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 198.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 113.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 106.8 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 198.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 152.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 119.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 166.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 214.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
251 | 102 | 107 | 0 | 0 | 0 |
102 | 251 | 107 | 0 | 0 | 0 |
107 | 107 | 125 | 0 | 0 | 0 |
0 | 0 | 0 | 88 | 0 | 0 |
0 | 0 | 0 | 0 | 88 | 0 |
0 | 0 | 0 | 0 | 0 | 74 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.4 | -0.4 | -5.1 | 0 | 0 | 0 |
-0.4 | 6.4 | -5.1 | 0 | 0 | 0 |
-5.1 | -5.1 | 16.9 | 0 | 0 | 0 |
0 | 0 | 0 | 11.4 | 0 | 0 |
0 | 0 | 0 | 0 | 11.4 | 0 |
0 | 0 | 0 | 0 | 0 | 13.5 |
Shear Modulus GV71 GPa |
Bulk Modulus KV140 GPa |
Shear Modulus GR56 GPa |
Bulk Modulus KR121 GPa |
Shear Modulus GVRH63 GPa |
Bulk Modulus KVRH131 GPa |
Elastic Anisotropy1.50 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr10Sb3Te7 (mp-676935) | 0.5023 | 0.149 | 3 |
Cr2AsSe (mp-676270) | 0.5015 | 0.304 | 3 |
Ni2SbTe (mp-676310) | 0.2170 | 0.010 | 3 |
Co2SbTe (mp-675568) | 0.0355 | 0.043 | 3 |
CuNiSb2 (mp-11834) | 0.5748 | 0.002 | 3 |
VSb (mp-7821) | 0.0080 | 0.232 | 2 |
CoTe (mp-788) | 0.0230 | 0.090 | 2 |
CoSb (mp-2644) | 0.0400 | 0.000 | 2 |
BiPd (mp-1008488) | 0.0298 | 0.000 | 2 |
MnSn (mp-999507) | 0.0617 | 0.550 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ir Pb_d |
Final Energy/Atom-6.0293 eV |
Corrected Energy-24.1171 eV
-24.1171 eV = -24.1171 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)