Final Magnetic Moment7.000 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-2.394 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density4.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGd3ScS6 + Sc2S3 |
Band Gap1.122 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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 202.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 136.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 136.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 122.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 317.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 227.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 244.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 270.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 136.2 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 244.1 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 305.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 202.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 67.5 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 306.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 306.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 317.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 227.1 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 244.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 306.2 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 122.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 317.9 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 305.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 227.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 136.2 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 76.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 181.7 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 122.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 245.0 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 244.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 245.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 45.4 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 305.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 202.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 45.4 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 61.2 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 244.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 245.0 |
BN (mp-984) | <1 0 0> | <0 1 0> | 306.2 |
BN (mp-984) | <1 0 1> | <0 1 1> | 305.0 |
BN (mp-984) | <1 1 0> | <0 1 1> | 305.0 |
BN (mp-984) | <1 1 1> | <0 1 1> | 305.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 244.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 317.9 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 136.2 |
Al (mp-134) | <1 0 0> | <0 1 0> | 245.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 227.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 245.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 245.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 317.9 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 91.1 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YScS3 (mp-7792) | 0.1332 | 0.009 | 3 |
ScCoO3 (mp-769691) | 0.2228 | 0.056 | 3 |
CaSnS3 (mp-866844) | 0.2224 | 0.112 | 3 |
CeScS3 (mp-20953) | 0.2041 | 0.021 | 3 |
GdScS3 (mp-562392) | 0.0154 | 0.006 | 3 |
PrMg(AgO3)2 (mvc-9234) | 0.3972 | 0.106 | 4 |
CaPr(AgO3)2 (mvc-9268) | 0.4027 | 0.088 | 4 |
PrZn(AgO3)2 (mvc-9313) | 0.4504 | 0.115 | 4 |
HoMgMn2O6 (mvc-10195) | 0.4400 | 0.089 | 4 |
CaPr(SnO3)2 (mvc-9344) | 0.4200 | 0.132 | 4 |
Fe2O3 (mp-777192) | 0.5160 | 0.732 | 2 |
Al2O3 (mp-642363) | 0.4068 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.4682 | 0.030 | 2 |
Ga2O3 (mp-13134) | 0.4677 | 0.284 | 2 |
Fe2O3 (mp-1078361) | 0.4455 | 0.704 | 2 |
LiLaNdSbO6 (mp-776091) | 0.5661 | 0.006 | 5 |
CaLaFeBiO6 (mvc-8967) | 0.5292 | 0.057 | 5 |
LaMgFeSbO6 (mvc-9012) | 0.5565 | 0.218 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.5431 | 0.290 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.5585 | 0.087 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd Sc_sv S |
Final Energy/Atom-8.5600 eV |
Corrected Energy-177.2350 eV
Uncorrected energy = -171.1990 eV
Composition-based energy adjustment (-0.503 eV/atom x 12.0 atoms) = -6.0360 eV
Corrected energy = -177.2350 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)