Final Magnetic Moment0.001 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-3.973 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density6.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSc2O3 + Dy2O3 |
Band Gap4.460 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdWO4 (mp-19387) | <0 1 1> | <1 1 1> | 0.013 | 282.5 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 0.014 | 45.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 0.017 | 63.3 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 0.018 | 316.5 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 0.019 | 55.6 |
TbScO3 (mp-31119) | <1 1 1> | <1 1 1> | 0.019 | 70.6 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 0.020 | 43.6 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 1> | 0.024 | 53.7 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.033 | 31.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.038 | 229.6 |
TiO2 (mp-390) | <1 0 0> | <1 0 1> | 0.052 | 111.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 0.058 | 305.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 0.060 | 214.7 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 0.080 | 214.7 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 0> | 0.085 | 217.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.088 | 45.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 0.089 | 305.0 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.091 | 45.9 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.093 | 63.3 |
WS2 (mp-224) | <1 0 1> | <1 0 1> | 0.096 | 278.0 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.101 | 45.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.103 | 45.9 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 0.106 | 156.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.108 | 313.5 |
C (mp-48) | <1 0 1> | <0 1 1> | 0.115 | 161.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 0.116 | 183.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.120 | 156.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.131 | 125.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 0.140 | 63.3 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.140 | 125.4 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.141 | 313.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 0.145 | 55.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 0.153 | 63.3 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 0.153 | 130.7 |
Al (mp-134) | <1 0 0> | <0 1 0> | 0.160 | 130.7 |
SiC (mp-8062) | <1 0 0> | <1 1 0> | 0.161 | 253.2 |
TiO2 (mp-390) | <1 1 1> | <0 1 0> | 0.163 | 217.8 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.172 | 156.7 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 0.172 | 87.1 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 1> | 0.173 | 70.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.174 | 229.6 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.181 | 183.7 |
SrTiO3 (mp-4651) | <1 1 0> | <1 1 0> | 0.184 | 63.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.188 | 45.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 0.189 | 130.7 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 0.198 | 87.1 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.209 | 183.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.219 | 45.9 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 0.228 | 43.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 0.228 | 217.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
328 | 117 | 117 | 0 | 0 | 0 |
117 | 212 | 108 | 0 | 0 | 0 |
117 | 108 | 284 | 0 | 0 | 0 |
0 | 0 | 0 | 78 | 0 | 0 |
0 | 0 | 0 | 0 | 78 | 0 |
0 | 0 | 0 | 0 | 0 | 97 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4 | -1.7 | -1 | 0 | 0 | 0 |
-1.7 | 6.6 | -1.8 | 0 | 0 | 0 |
-1 | -1.8 | 4.6 | 0 | 0 | 0 |
0 | 0 | 0 | 12.8 | 0 | 0 |
0 | 0 | 0 | 0 | 12.8 | 0 |
0 | 0 | 0 | 0 | 0 | 10.3 |
Shear Modulus GV83 GPa |
Bulk Modulus KV168 GPa |
Shear Modulus GR80 GPa |
Bulk Modulus KR162 GPa |
Shear Modulus GVRH82 GPa |
Bulk Modulus KVRH165 GPa |
Elastic Anisotropy0.19 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgMnO3 (mvc-15853) | 0.0824 | 0.077 | 3 |
SmInO3 (mp-752437) | 0.0692 | 0.030 | 3 |
TbScO3 (mp-31119) | 0.0399 | 0.018 | 3 |
HoScO3 (mp-31121) | 0.0403 | 0.037 | 3 |
LuFeO3 (mp-24961) | 0.1059 | 0.036 | 3 |
Mg2NiIrO6 (mvc-5800) | 0.2461 | 0.094 | 4 |
Mg2CoIrO6 (mvc-5791) | 0.2176 | 0.064 | 4 |
Mg2CuIrO6 (mvc-5715) | 0.2518 | 0.027 | 4 |
CaHo(WO3)2 (mvc-10339) | 0.2321 | 0.140 | 4 |
CaPr(SnO3)2 (mvc-9344) | 0.2297 | 0.132 | 4 |
Fe2O3 (mp-777192) | 0.5579 | 0.732 | 2 |
Al2O3 (mp-642363) | 0.4709 | 0.280 | 2 |
Mn2O3 (mp-565203) | 0.5909 | 0.000 | 2 |
Ga2O3 (mp-13134) | 0.5875 | 0.284 | 2 |
Fe2O3 (mp-1078361) | 0.5731 | 0.704 | 2 |
CaLaFeBiO6 (mvc-8967) | 0.3851 | 0.057 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.3626 | 0.290 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.3652 | 0.087 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.3871 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.3837 | 0.148 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Sc_sv O |
Final Energy/Atom-8.7078 eV |
Corrected Energy-182.3999 eV
Uncorrected energy = -174.1559 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -182.3999 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)