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-1.653 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. |
Density6.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.780 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 MauguinP41212 [92] |
HallP 4abw 2nw |
Point Group422 |
Crystal Systemtetragonal |
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> | <0 0 1> | 232.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 232.1 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 116.0 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 1 0> | 136.2 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 1 0> | 136.2 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 96.3 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 290.1 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 58.0 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 289.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 290.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 174.1 |
InSb (mp-20012) | <1 0 0> | <1 0 1> | 224.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 290.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 290.1 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 289.0 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 174.1 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 58.0 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 192.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 289.0 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 1> | 224.9 |
Si (mp-149) | <1 0 0> | <0 0 1> | 58.0 |
Si (mp-149) | <1 1 0> | <1 0 0> | 289.0 |
Au (mp-81) | <1 0 0> | <1 0 1> | 224.9 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 174.1 |
C (mp-48) | <1 0 0> | <0 0 1> | 58.0 |
C (mp-48) | <1 1 0> | <0 0 1> | 232.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 290.1 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 1> | 112.5 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 290.1 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 174.1 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 232.1 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 116.0 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 290.1 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 289.0 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 290.1 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 58.0 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 224.9 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 58.0 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 289.0 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 290.1 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 289.0 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 174.1 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 290.1 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 116.0 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 136.2 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 290.1 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 96.3 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 1> | 112.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 290.1 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 136.2 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.01901 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.01901 |
Piezoelectric Modulus ‖eij‖max0.01901 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.86 | 0.00 | 0.00 |
0.00 | 7.26 | 0.00 |
0.00 | 0.00 | 7.26 |
Dielectric Tensor εij (total) |
||
---|---|---|
20.70 | 0.00 | 0.00 |
0.00 | 19.58 | 0.00 |
0.00 | -0.00 | 19.58 |
Polycrystalline dielectric constant
εpoly∞
7.13
|
Polycrystalline dielectric constant
εpoly
19.96
|
Refractive Index n2.67 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li4VF6 (mp-861474) | 0.4562 | 0.056 | 3 |
Li2Mn3O6 (mp-762409) | 0.4823 | 0.069 | 3 |
Si2NiSe4 (mp-1025341) | 0.4747 | 0.295 | 3 |
CaNiO2 (mvc-5566) | 0.4872 | 0.187 | 3 |
LiSbS2 (mp-14591) | 0.4975 | 0.013 | 3 |
Li6Mn2O5F2 (mp-767468) | 0.3746 | 0.079 | 4 |
Li4Mn5O9F (mp-766866) | 0.4254 | 0.066 | 4 |
Li4Ti2Mn3O10 (mp-766150) | 0.4047 | 0.042 | 4 |
Li3TiMn3O8 (mp-765898) | 0.3330 | 0.066 | 4 |
Li4Fe2Cu3O10 (mp-849416) | 0.4245 | 0.097 | 4 |
Cr3N4 (mp-1014365) | 0.5676 | 0.191 | 2 |
V3S4 (mp-850014) | 0.5970 | 0.020 | 2 |
Yb3Se4 (mp-542601) | 0.6182 | 0.219 | 2 |
V3S4 (mp-1081) | 0.5995 | 0.020 | 2 |
PbS (mp-1078696) | 0.4951 | 0.083 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.6476 | 0.882 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Ag S |
Final Energy/Atom-5.2430 eV |
Corrected Energy-178.3898 eV
-178.3898 eV = -167.7745 eV (uncorrected energy) - 10.6154 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)