Final Magnetic Moment1.000 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-3.854 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density5.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCe2O3 + Sc2O3 |
Band Gap0.000 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 ClassificationSM*
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SubclassificationES†
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Crossing TypePlane
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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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
KCl (mp-23193) | <1 0 0> | <1 1 0> | 0.011 | 327.3 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.011 | 65.5 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.012 | 131.6 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 0.015 | 261.8 |
SiC (mp-8062) | <1 0 0> | <1 1 0> | 0.022 | 327.3 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.022 | 131.6 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 0.024 | 130.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 0.025 | 318.3 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 0.036 | 227.3 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 0.046 | 141.3 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 0.060 | 227.3 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.062 | 361.9 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 0.072 | 181.9 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.078 | 235.5 |
TeO2 (mp-2125) | <1 1 0> | <1 1 0> | 0.079 | 196.4 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 0.080 | 261.8 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 0.085 | 136.4 |
NaCl (mp-22862) | <1 1 0> | <0 1 0> | 0.091 | 45.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 0.095 | 130.9 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.102 | 197.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 0.105 | 227.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.106 | 47.1 |
Ge (mp-32) | <1 1 1> | <0 1 0> | 0.121 | 227.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.122 | 329.6 |
ZnO (mp-2133) | <0 0 1> | <0 1 1> | 0.123 | 56.1 |
C (mp-48) | <0 0 1> | <0 1 1> | 0.125 | 168.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 0.127 | 336.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 0.129 | 56.1 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.129 | 261.8 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 0.133 | 219.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 0.135 | 45.5 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.144 | 361.9 |
NaCl (mp-22862) | <1 1 1> | <0 1 0> | 0.145 | 227.3 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.149 | 361.9 |
Al (mp-134) | <1 1 1> | <0 1 1> | 0.162 | 56.1 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.171 | 98.7 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 0.172 | 90.9 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 0.187 | 136.4 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.194 | 164.5 |
ZnO (mp-2133) | <1 1 1> | <0 1 1> | 0.205 | 224.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.208 | 197.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 0.211 | 296.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.211 | 98.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 0.213 | 45.5 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 1> | 0.214 | 219.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 1> | 0.218 | 57.4 |
WSe2 (mp-1821) | <0 0 1> | <1 0 1> | 0.218 | 57.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 0.239 | 112.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.251 | 235.5 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.251 | 219.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
259 | 103 | 119 | 0 | 0 | 0 |
103 | 232 | 102 | 0 | 0 | 0 |
119 | 102 | 261 | 0 | 0 | 0 |
0 | 0 | 0 | 74 | 0 | 0 |
0 | 0 | 0 | 0 | 72 | 0 |
0 | 0 | 0 | 0 | 0 | 81 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.3 | -1.6 | -1.8 | 0 | 0 | 0 |
-1.6 | 5.7 | -1.5 | 0 | 0 | 0 |
-1.8 | -1.5 | 5.2 | 0 | 0 | 0 |
0 | 0 | 0 | 13.4 | 0 | 0 |
0 | 0 | 0 | 0 | 13.9 | 0 |
0 | 0 | 0 | 0 | 0 | 12.3 |
Shear Modulus GV74 GPa |
Bulk Modulus KV156 GPa |
Shear Modulus GR74 GPa |
Bulk Modulus KR154 GPa |
Shear Modulus GVRH74 GPa |
Bulk Modulus KVRH155 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdScO3 (mp-31117) | 0.0682 | 0.000 | 3 |
EuScO3 (mp-22487) | 0.0339 | 0.826 | 3 |
NaCoF3 (mp-555201) | 0.0850 | 0.166 | 3 |
CaZrO3 (mp-4571) | 0.0859 | 0.000 | 3 |
CaSnO3 (mp-4438) | 0.0856 | 0.014 | 3 |
Ca2SnIrO6 (mvc-5666) | 0.1226 | 0.067 | 4 |
Ca2SnSbO6 (mvc-3972) | 0.0980 | 0.076 | 4 |
Ca2TiSbO6 (mvc-3961) | 0.1986 | 0.092 | 4 |
Ca4Zr3TaO12 (mp-756837) | 0.1881 | 0.033 | 4 |
CaPr(SnO3)2 (mvc-9344) | 0.1474 | 0.132 | 4 |
U2S3 (mp-672690) | 0.6625 | 0.194 | 2 |
Al2O3 (mp-642363) | 0.5857 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.6405 | 0.030 | 2 |
Ga2O3 (mp-13134) | 0.6843 | 0.284 | 2 |
Fe2O3 (mp-1078361) | 0.6718 | 0.704 | 2 |
LiLaNdSbO6 (mp-776091) | 0.2701 | 0.006 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.2787 | 0.290 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.2872 | 0.087 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.2690 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.2611 | 0.148 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Sc_sv O |
Final Energy/Atom-8.8543 eV |
Corrected Energy-185.3297 eV
Uncorrected energy = -177.0857 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -185.3297 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)