Final Magnetic Moment0.113 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-0.368 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density12.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHoHg3 + HoHg |
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*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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> | 205.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 298.8 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 135.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 108.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 135.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 145.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 217.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 186.7 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 145.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 290.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 135.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 271.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 148.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 322.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 322.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 275.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 63.6 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 181.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 152.8 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 353.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 152.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 135.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 106.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 145.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 205.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 322.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 275.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 186.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 353.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 271.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 186.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 169.7 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 36.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 205.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 190.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 217.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 290.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 135.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 271.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 145.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 67.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 63.6 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 181.3 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 264.6 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 264.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 322.6 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 145.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
124 | 60 | 32 | 0 | 0 | 0 |
60 | 124 | 32 | 0 | 0 | 0 |
32 | 32 | 84 | 0 | 0 | 0 |
0 | 0 | 0 | 24 | 0 | 0 |
0 | 0 | 0 | 0 | 24 | 0 |
0 | 0 | 0 | 0 | 0 | 32 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11 | -4.7 | -2.4 | 0 | 0 | 0 |
-4.7 | 11 | -2.4 | 0 | 0 | 0 |
-2.4 | -2.4 | 13.6 | 0 | 0 | 0 |
0 | 0 | 0 | 42.3 | 0 | 0 |
0 | 0 | 0 | 0 | 42.3 | 0 |
0 | 0 | 0 | 0 | 0 | 31.3 |
Shear Modulus GV30 GPa |
Bulk Modulus KV64 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR60 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH62 GPa |
Elastic Anisotropy0.30 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiAlPt (mp-1025063) | 0.3846 | 0.102 | 3 |
CaHgPb (mp-20879) | 0.4141 | 0.076 | 3 |
YbHgPb (mp-571493) | 0.2718 | 0.080 | 3 |
CeTlCd (mp-1018668) | 0.0372 | 0.045 | 3 |
CeInCu (mp-1077348) | 0.3789 | 0.133 | 3 |
DyCd2 (mp-11294) | 0.0079 | 0.000 | 2 |
TbCd2 (mp-30497) | 0.0032 | 0.000 | 2 |
HoCd2 (mp-11301) | 0.0130 | 0.000 | 2 |
ErHg2 (mp-11369) | 0.0245 | 0.022 | 2 |
NdHg2 (mp-11468) | 0.0030 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Hg |
Final Energy/Atom-2.0983 eV |
Corrected Energy-6.2949 eV
Uncorrected energy = -6.2949 eV
Corrected energy = -6.2949 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)