Final Magnetic Moment0.098 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.357 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density13.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToErHg3 + ErHg |
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 |
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> | <1 1 0> | 263.2 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 135.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 108.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 185.7 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 144.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 288.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 320.7 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 180.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 151.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 204.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 297.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 297.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 135.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 144.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 216.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 148.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 275.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 63.5 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 324.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 151.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 135.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 105.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 144.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 320.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 275.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 189.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 351.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 270.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 287.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 168.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 189.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 216.5 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 36.1 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 108.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 288.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 135.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 270.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 144.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 67.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 63.5 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 180.4 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 263.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 263.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 320.7 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 144.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 263.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 84.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
127 | 64 | 29 | 0 | 0 | 0 |
64 | 127 | 29 | 0 | 0 | 0 |
29 | 29 | 89 | 0 | 0 | 0 |
0 | 0 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 23 | 0 |
0 | 0 | 0 | 0 | 0 | 32 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.8 | -5 | -1.9 | 0 | 0 | 0 |
-5 | 10.8 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 12.5 | 0 | 0 | 0 |
0 | 0 | 0 | 43.4 | 0 | 0 |
0 | 0 | 0 | 0 | 43.4 | 0 |
0 | 0 | 0 | 0 | 0 | 31.7 |
Shear Modulus GV30 GPa |
Bulk Modulus KV65 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR61 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH63 GPa |
Elastic Anisotropy0.39 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiAlPt (mp-1025063) | 0.3635 | 0.102 | 3 |
CaHgPb (mp-20879) | 0.4304 | 0.076 | 3 |
YbHgPb (mp-571493) | 0.2890 | 0.080 | 3 |
CeTlCd (mp-1018668) | 0.0456 | 0.045 | 3 |
CeInCu (mp-1077348) | 0.3954 | 0.133 | 3 |
ErCd2 (mp-11296) | 0.0101 | 0.000 | 2 |
HoCd2 (mp-11301) | 0.0116 | 0.000 | 2 |
HoHg2 (mp-11461) | 0.0245 | 0.018 | 2 |
NdHg2 (mp-11468) | 0.0226 | 0.000 | 2 |
LaCd2 (mp-12055) | 0.0134 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Hg |
Final Energy/Atom-2.0814 eV |
Corrected Energy-6.2443 eV
-6.2443 eV = -6.2443 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)