Final Magnetic Moment0.093 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-0.198 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density9.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 ClassificationTI*
|
SubclassificationSEBR†
|
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 0 1> | 179.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 142.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 224.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 61.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 122.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 81.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 247.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 326.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 152.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 163.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 141.5 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 283.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 106.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.3 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 124.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 81.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 149.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 217.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 81.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 108.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 141.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 106.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 285.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 283.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 283.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 306.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 163.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 141.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 166.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 326.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 290.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 195.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 106.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 163.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 141.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 283.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 81.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 70.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 87.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 195.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 326.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 163.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 347.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 81.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 70.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 87.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 204.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
172 | 93 | 91 | 0 | 0 | 0 |
93 | 172 | 91 | 0 | 0 | 0 |
91 | 91 | 250 | 0 | 0 | 0 |
0 | 0 | 0 | 42 | 0 | 0 |
0 | 0 | 0 | 0 | 42 | 0 |
0 | 0 | 0 | 0 | 0 | 40 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.8 | -3.8 | -1.9 | 0 | 0 | 0 |
-3.8 | 8.8 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 5.4 | 0 | 0 | 0 |
0 | 0 | 0 | 23.8 | 0 | 0 |
0 | 0 | 0 | 0 | 23.8 | 0 |
0 | 0 | 0 | 0 | 0 | 25.2 |
Shear Modulus GV46 GPa |
Bulk Modulus KV127 GPa |
Shear Modulus GR44 GPa |
Bulk Modulus KR124 GPa |
Shear Modulus GVRH45 GPa |
Bulk Modulus KVRH126 GPa |
Elastic Anisotropy0.24 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeZn3Cu2 (mp-7247) | 0.0263 | 0.000 | 3 |
CeGa3Pd2 (mp-3494) | 0.0830 | 0.000 | 3 |
LaNi3Rh2 (mp-1018743) | 0.0977 | 0.065 | 3 |
CeZn3Pd2 (mp-13118) | 0.0697 | 0.000 | 3 |
UGa3Pd2 (mp-20899) | 0.0542 | 0.041 | 3 |
GdCu5 (mp-636253) | 0.0034 | 0.000 | 2 |
HoNi5 (mp-992038) | 0.0043 | 0.000 | 2 |
DyNi5 (mp-1179) | 0.0033 | 0.000 | 2 |
SrAg5 (mp-2410) | 0.0079 | 0.000 | 2 |
ThNi5 (mp-1567) | 0.0046 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Cu_pv |
Final Energy/Atom-4.3780 eV |
Corrected Energy-26.2679 eV
-26.2679 eV = -26.2679 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)