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 / Atom-0.393 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density11.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYb2HgPb + YbPb3 + YbHg3 |
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*
|
SubclassificationES†
|
Crossing TypeLine
|
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> | 295.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 159.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 113.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 196.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 113.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 302.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 340.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 159.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 272.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 272.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 113.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 295.7 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 88.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 341.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 113.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 250.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 196.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 159.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 204.7 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 277.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 340.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 220.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 113.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 272.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 302.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 353.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 204.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 189.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 151.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 363.9 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 353.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 91.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 302.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 264.9 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 113.5 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 262.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 189.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 295.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 204.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 272.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 272.9 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 277.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 227.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 75.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 91.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 68.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
61 | 44 | 19 | 0 | 0 | 0 |
44 | 61 | 19 | 0 | 0 | 0 |
19 | 19 | 50 | 0 | 0 | 0 |
0 | 0 | 0 | 12 | 0 | 0 |
0 | 0 | 0 | 0 | 12 | 0 |
0 | 0 | 0 | 0 | 0 | 8 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
35.4 | -24.2 | -4.3 | 0 | 0 | 0 |
-24.2 | 35.4 | -4.3 | 0 | 0 | 0 |
-4.3 | -4.3 | 23.5 | 0 | 0 | 0 |
0 | 0 | 0 | 83.8 | 0 | 0 |
0 | 0 | 0 | 0 | 83.8 | 0 |
0 | 0 | 0 | 0 | 0 | 119.2 |
Shear Modulus GV12 GPa |
Bulk Modulus KV37 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR35 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH36 GPa |
Elastic Anisotropy0.70 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaHgPb (mp-20879) | 0.1432 | 0.076 | 3 |
SmTlCd (mp-1019255) | 0.1729 | 0.002 | 3 |
CeTlCd (mp-1018668) | 0.2690 | 0.045 | 3 |
HfGaCu (mp-1018714) | 0.2802 | 0.000 | 3 |
CeInCu (mp-1077348) | 0.1078 | 0.133 | 3 |
Na2S (mp-8374) | 0.0931 | 0.103 | 2 |
LaHg2 (mp-1063045) | 0.0788 | 0.000 | 2 |
EuHg2 (mp-20719) | 0.0859 | 0.010 | 2 |
ThAu2 (mp-1025) | 0.0552 | 0.000 | 2 |
CaHg2 (mp-11287) | 0.0115 | 0.002 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Hg Pb_d |
Final Energy/Atom-2.2449 eV |
Corrected Energy-13.4695 eV
Uncorrected energy = -13.4695 eV
Corrected energy = -13.4695 eV
|
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)