Final Magnetic Moment0.005 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-3.967 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density6.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSc2O3 + Tb2O3 |
Band Gap4.438 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.006 | 230.5 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 1> | 0.007 | 283.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 0.014 | 46.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 0.017 | 63.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 0.018 | 55.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 0.019 | 71.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 0.020 | 43.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 0.024 | 54.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.032 | 31.5 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.033 | 63.6 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 0.036 | 317.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.040 | 46.1 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 0> | 0.043 | 218.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 0.044 | 306.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.044 | 126.2 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.048 | 126.2 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 0.060 | 55.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 0.060 | 63.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.064 | 157.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 0.067 | 306.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 0.068 | 63.6 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 1> | 0.077 | 71.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.089 | 157.7 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.090 | 157.7 |
TiO2 (mp-390) | <1 0 0> | <1 0 1> | 0.092 | 111.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.098 | 46.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.102 | 46.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 0.111 | 43.8 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.114 | 157.7 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 1> | 0.117 | 54.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 0.120 | 215.9 |
WS2 (mp-224) | <1 0 1> | <1 0 1> | 0.121 | 279.3 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 0.121 | 215.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.123 | 46.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 0.123 | 94.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.127 | 31.5 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.135 | 189.3 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.137 | 315.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.153 | 189.3 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.155 | 46.1 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.158 | 184.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.165 | 46.1 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 0.170 | 87.6 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.176 | 184.4 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 0.181 | 184.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.182 | 283.9 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.187 | 184.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.191 | 94.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.192 | 94.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 0.209 | 46.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
320 | 116 | 119 | 0 | 0 | 0 |
116 | 216 | 107 | 0 | 0 | 0 |
119 | 107 | 283 | 0 | 0 | 0 |
0 | 0 | 0 | 78 | 0 | 0 |
0 | 0 | 0 | 0 | 78 | 0 |
0 | 0 | 0 | 0 | 0 | 98 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.1 | -1.7 | -1.1 | 0 | 0 | 0 |
-1.7 | 6.4 | -1.7 | 0 | 0 | 0 |
-1.1 | -1.7 | 4.6 | 0 | 0 | 0 |
0 | 0 | 0 | 12.8 | 0 | 0 |
0 | 0 | 0 | 0 | 12.9 | 0 |
0 | 0 | 0 | 0 | 0 | 10.2 |
Shear Modulus GV83 GPa |
Bulk Modulus KV167 GPa |
Shear Modulus GR81 GPa |
Bulk Modulus KR162 GPa |
Shear Modulus GVRH82 GPa |
Bulk Modulus KVRH164 GPa |
Elastic Anisotropy0.16 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgMnO3 (mvc-15853) | 0.0824 | 0.077 | 3 |
GdScO3 (mp-5690) | 0.0793 | 0.012 | 3 |
DyScO3 (mp-31120) | 0.0399 | 0.026 | 3 |
HoScO3 (mp-31121) | 0.0745 | 0.037 | 3 |
LuFeO3 (mp-24961) | 0.0922 | 0.036 | 3 |
Mg2CoIrO6 (mvc-5791) | 0.2344 | 0.064 | 4 |
Mg2VIrO6 (mvc-5771) | 0.2605 | 0.144 | 4 |
CaHo(WO3)2 (mvc-10339) | 0.2248 | 0.140 | 4 |
CaHo(MoO3)2 (mvc-10340) | 0.2512 | 0.000 | 4 |
CaPr(SnO3)2 (mvc-9344) | 0.2042 | 0.132 | 4 |
Fe2O3 (mp-777192) | 0.5675 | 0.732 | 2 |
Al2O3 (mp-642363) | 0.4774 | 0.280 | 2 |
Te2Ir (mp-1551) | 0.5989 | 0.006 | 2 |
Ga2O3 (mp-13134) | 0.5924 | 0.284 | 2 |
Fe2O3 (mp-1078361) | 0.5788 | 0.704 | 2 |
CaLaFeBiO6 (mvc-8967) | 0.3664 | 0.057 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.3462 | 0.290 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.3505 | 0.087 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.3687 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.3653 | 0.148 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Sc_sv O |
Final Energy/Atom-8.7077 eV |
Corrected Energy-182.3978 eV
Uncorrected energy = -174.1538 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -182.3978 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)