Final Magnetic Moment1.359 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.330 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. |
Density9.36 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 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 61.4 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 140.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 266.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 184.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 196.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 133.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 280.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 269.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 266.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 96.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 326.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 307.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 153.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 133.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 61.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 96.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 252.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 266.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 204.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 266.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 307.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 249.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 273.5 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 280.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 252.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 133.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 163.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 102.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 99.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 266.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 133.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 163.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 192.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 273.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 269.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 266.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 153.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 196.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 133.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 96.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 66.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 81.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 196.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 61.4 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 117.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 230.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 326.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 134.5 |
BN (mp-984) | <1 0 0> | <1 0 1> | 140.4 |
BN (mp-984) | <1 0 1> | <1 0 1> | 252.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
233 | 106 | 88 | 0 | 0 | -1 |
106 | 233 | 88 | 0 | 0 | -1 |
88 | 88 | 290 | 0 | 0 | -2 |
0 | 0 | 0 | 68 | 0 | 0 |
0 | 0 | 0 | 0 | 68 | 0 |
-1 | -1 | -2 | 0 | 0 | 63 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.7 | -2.2 | -1.1 | 0 | 0 | 0 |
-2.2 | 5.7 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 4.1 | 0 | 0 | 0.1 |
0 | 0 | 0 | 14.8 | 0 | 0 |
0 | 0 | 0 | 0 | 14.8 | 0 |
0 | 0 | 0.1 | 0 | 0 | 15.8 |
Shear Modulus GV71 GPa |
Bulk Modulus KV147 GPa |
Shear Modulus GR70 GPa |
Bulk Modulus KR146 GPa |
Shear Modulus GVRH70 GPa |
Bulk Modulus KVRH147 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeZn3Cu2 (mp-7247) | 0.0296 | 0.000 | 3 |
CeGa3Pd2 (mp-3494) | 0.0862 | 0.000 | 3 |
LaNi3Rh2 (mp-1018743) | 0.0947 | 0.065 | 3 |
CeZn3Pd2 (mp-13118) | 0.0665 | 0.000 | 3 |
UGa3Pd2 (mp-20899) | 0.0574 | 0.041 | 3 |
HoNi5 (mp-992038) | 0.0028 | 0.000 | 2 |
ThCo5 (mp-809) | 0.0047 | 0.010 | 2 |
HoCu5 (mp-30585) | 0.0033 | 0.000 | 2 |
SrAg5 (mp-2410) | 0.0047 | 0.000 | 2 |
ThNi5 (mp-1567) | 0.0031 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Ni_pv |
Final Energy/Atom-5.9141 eV |
Corrected Energy-35.4845 eV
-35.4845 eV = -35.4845 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)