Final Magnetic Moment6.990 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-3.936 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.068 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. |
Density8.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGd2O3 + Tm2O3 |
Band Gap3.217 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 0> | 205.8 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 233.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 297.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 198.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 274.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 68.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 47.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 237.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 237.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 142.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 332.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 135.5 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 58.3 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 153.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 304.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 68.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 47.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 174.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 291.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 94.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 137.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 135.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 169.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 169.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 347.1 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 274.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 33.9 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 58.3 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 237.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 240.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 67.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 247.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 47.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 304.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 270.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 198.3 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 284.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 174.8 |
BN (mp-984) | <0 0 1> | <0 1 1> | 174.8 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 68.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 49.6 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 60.0 |
BN (mp-984) | <1 0 1> | <1 1 1> | 306.1 |
BN (mp-984) | <1 1 1> | <1 1 1> | 229.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 237.1 |
MoS2 (mp-1434) | <1 1 1> | <0 0 1> | 237.0 |
Al (mp-134) | <1 0 0> | <1 0 1> | 240.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 169.3 |
BN (mp-984) | <1 1 0> | <0 1 1> | 233.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 148.7 |
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 |
---|---|---|---|
ErLuO3 (mp-778151) | 0.0960 | 0.091 | 3 |
DyLuO3 (mp-756469) | 0.0345 | 0.075 | 3 |
SmDyO3 (mp-756452) | 0.0539 | 0.075 | 3 |
GdLuO3 (mp-756424) | 0.0887 | 0.056 | 3 |
SmHoO3 (mp-755717) | 0.0916 | 0.067 | 3 |
Mg2CoIrO6 (mvc-5791) | 0.1537 | 0.064 | 4 |
Mg2FeIrO6 (mvc-5780) | 0.1537 | 0.033 | 4 |
Mg2TiIrO6 (mvc-5583) | 0.1393 | 0.126 | 4 |
Mg2TaCrO6 (mvc-4358) | 0.1653 | 0.097 | 4 |
Mg2TaTiO6 (mvc-4139) | 0.1726 | 0.110 | 4 |
Te2Ir (mp-569388) | 0.5784 | 0.000 | 2 |
V3O5 (mp-542441) | 0.5662 | 0.029 | 2 |
Mn5O8 (mp-18922) | 0.6011 | 0.009 | 2 |
Ti3O5 (mp-556754) | 0.6055 | 0.013 | 2 |
Mn5O8 (mp-715008) | 0.6016 | 0.009 | 2 |
Li4CrBi(TeO6)2 (mp-775998) | 0.4486 | 0.076 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.4291 | 0.290 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.4281 | 0.087 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.4412 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.4199 | 0.148 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd Tm_3 O |
Final Energy/Atom-10.1932 eV |
Corrected Energy-212.1079 eV
Uncorrected energy = -203.8639 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -212.1079 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)