Final Magnetic Moment6.996 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-3.929 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density6.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGd2O3 + Sc2O3 |
Band Gap3.145 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%)
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 0.005 | 95.8 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.016 | 64.2 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.022 | 46.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.026 | 95.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.026 | 95.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.028 | 191.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.031 | 127.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.036 | 287.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 0.039 | 46.4 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 0.047 | 143.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.057 | 159.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.058 | 159.7 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 0.058 | 56.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.062 | 255.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 0.066 | 64.2 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 0.075 | 64.2 |
TbScO3 (mp-31119) | <1 1 1> | <1 1 1> | 0.075 | 71.7 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.077 | 127.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.081 | 127.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 0.098 | 46.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 0.100 | 310.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.105 | 159.7 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 0> | 0.105 | 221.5 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 1> | 0.106 | 286.7 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 0.107 | 44.3 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.111 | 185.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.112 | 46.4 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 1> | 0.113 | 54.6 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.116 | 185.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.116 | 159.7 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.122 | 31.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 0.126 | 64.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 0.128 | 46.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.136 | 95.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 0.140 | 56.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 0.147 | 64.2 |
NaCl (mp-22862) | <1 1 1> | <0 1 0> | 0.155 | 221.5 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.157 | 159.7 |
ZnO (mp-2133) | <1 1 1> | <0 1 1> | 0.157 | 218.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.158 | 46.4 |
SrTiO3 (mp-4651) | <1 0 0> | <0 1 0> | 0.167 | 44.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 0.167 | 71.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.173 | 159.7 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 0.175 | 320.9 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 0.177 | 46.4 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 0> | 0.189 | 354.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 0.191 | 287.4 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 0.192 | 128.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.199 | 31.9 |
SiC (mp-8062) | <1 0 0> | <1 1 0> | 0.200 | 320.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
304 | 112 | 117 | 0 | 0 | 0 |
112 | 221 | 106 | 0 | 0 | 0 |
117 | 106 | 276 | 0 | 0 | 0 |
0 | 0 | 0 | 78 | 0 | 0 |
0 | 0 | 0 | 0 | 76 | 0 |
0 | 0 | 0 | 0 | 0 | 95 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.4 | -1.6 | -1.2 | 0 | 0 | 0 |
-1.6 | 6.2 | -1.7 | 0 | 0 | 0 |
-1.2 | -1.7 | 4.8 | 0 | 0 | 0 |
0 | 0 | 0 | 12.8 | 0 | 0 |
0 | 0 | 0 | 0 | 13.2 | 0 |
0 | 0 | 0 | 0 | 0 | 10.5 |
Shear Modulus GV81 GPa |
Bulk Modulus KV163 GPa |
Shear Modulus GR79 GPa |
Bulk Modulus KR160 GPa |
Shear Modulus GVRH80 GPa |
Bulk Modulus KVRH162 GPa |
Elastic Anisotropy0.11 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SmScO3 (mp-31118) | 0.0912 | 0.000 | 3 |
TbScO3 (mp-31119) | 0.0793 | 0.018 | 3 |
NaMnF3 (mp-560242) | 0.0831 | 0.000 | 3 |
LaInO3 (mp-11623) | 0.0817 | 0.006 | 3 |
NaMnF3 (mp-616258) | 0.0907 | 0.000 | 3 |
Ca2SnSbO6 (mvc-3972) | 0.2374 | 0.076 | 4 |
HoMn2ZnO6 (mvc-10215) | 0.2416 | 0.116 | 4 |
CaHo(WO3)2 (mvc-10339) | 0.2101 | 0.140 | 4 |
CaHo(MoO3)2 (mvc-10340) | 0.2171 | 0.000 | 4 |
CaPr(SnO3)2 (mvc-9344) | 0.1503 | 0.132 | 4 |
Fe2O3 (mp-777192) | 0.5920 | 0.732 | 2 |
Al2O3 (mp-642363) | 0.5017 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.6065 | 0.030 | 2 |
Te2Ir (mp-1551) | 0.6123 | 0.006 | 2 |
Fe2O3 (mp-1078361) | 0.6027 | 0.704 | 2 |
CaLaFeBiO6 (mvc-8967) | 0.3294 | 0.057 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.3063 | 0.290 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.3130 | 0.087 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.3234 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.3186 | 0.148 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd Sc_sv O |
Final Energy/Atom-10.5586 eV |
Corrected Energy-219.4158 eV
Uncorrected energy = -211.1718 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -219.4158 eV
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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)