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-4.043 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. |
Density8.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.961 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 MauguinIa3 [206] |
Hall-I 2b 2c 3 |
Point Groupm3 |
Crystal Systemcubic |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 225.2 |
C (mp-48) | <0 0 1> | <1 1 1> | 195.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 225.2 |
Au (mp-81) | <1 0 0> | <1 0 0> | 225.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 195.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 112.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 112.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 159.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 195.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 195.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 195.0 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 159.2 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 112.6 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 112.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 225.2 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 159.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 159.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 195.0 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 159.2 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 195.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 112.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 112.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 159.2 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 112.6 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 159.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 225.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 225.2 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 225.2 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 159.2 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 195.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 159.2 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 159.2 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 195.0 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 159.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 225.2 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 112.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 159.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 195.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
219 | 108 | 108 | 0 | 0 | 0 |
108 | 219 | 108 | 0 | 0 | 0 |
108 | 108 | 219 | 0 | 0 | 0 |
0 | 0 | 0 | 73 | 0 | 0 |
0 | 0 | 0 | 0 | 73 | 0 |
0 | 0 | 0 | 0 | 0 | 73 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.8 | -2.2 | -2.2 | 0 | 0.0 | 0 |
-2.2 | 6.8 | -2.2 | 0 | -0.0 | 0 |
-2.2 | -2.2 | 6.8 | 0 | 0.0 | 0 |
0 | 0 | 0 | 13.7 | 0 | 0 |
0.0 | -0.0 | 0.0 | 0 | 13.7 | 0 |
0 | 0 | 0 | 0 | 0 | 13.7 |
Shear Modulus GV66 GPa |
Bulk Modulus KV145 GPa |
Shear Modulus GR65 GPa |
Bulk Modulus KR145 GPa |
Shear Modulus GVRH65 GPa |
Bulk Modulus KVRH145 GPa |
Elastic Anisotropy0.09 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
DyY7O12 (mp-766292) | 0.0125 | 0.001 | 3 |
Dy3Y5O12 (mp-752458) | 0.0225 | 0.000 | 3 |
Dy11Y5O24 (mp-766279) | 0.0285 | 0.000 | 3 |
Dy29Y3O48 (mp-774100) | 0.0171 | 0.000 | 3 |
DyY3O6 (mp-757197) | 0.0180 | 0.000 | 3 |
CaLa2BiO6 (mvc-15176) | 0.4778 | 0.078 | 4 |
Mg2VWO6 (mvc-5881) | 0.5040 | 0.018 | 4 |
Mg2TiWO6 (mvc-5939) | 0.5067 | 0.128 | 4 |
Mg2CrWO6 (mvc-5960) | 0.5080 | 0.047 | 4 |
InNi2SbO6 (mp-1078367) | 0.4611 | 0.000 | 4 |
Er2O3 (mp-679) | 0.0180 | 0.000 | 2 |
Dy2O3 (mp-2345) | 0.0147 | 0.000 | 2 |
Tm2O3 (mp-1767) | 0.0279 | 0.000 | 2 |
Tb2O3 (mp-1056) | 0.0231 | 0.000 | 2 |
Y2O3 (mp-2652) | 0.0141 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.6416 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.7365 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6955 | 0.054 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 O |
Final Energy/Atom-8.4232 eV |
Corrected Energy-353.7827 eV
-353.7827 eV = -336.9277 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)
|
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)