Final Magnetic Moment1.006 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-2.437 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density8.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 285.9 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 194.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 125.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 87.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 233.6 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 321.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 116.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 29.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 350.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 116.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 334.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 83.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 155.9 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 321.0 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 116.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 175.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 194.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 233.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 125.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 125.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 87.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 306.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 125.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 116.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 87.6 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 192.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 125.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 233.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 255.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 125.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 255.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 146.0 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 204.1 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 155.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 311.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 87.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 167.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 167.3 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 155.9 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 334.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 204.1 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 255.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 262.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 209.2 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 146.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 209.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 155.9 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 272.8 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 321.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 194.8 |
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 |
---|---|---|---|
YNiO3 (mvc-14985) | 0.0988 | 0.000 | 3 |
YCuO3 (mvc-13900) | 0.0480 | 0.023 | 3 |
TmNiO3 (mp-19002) | 0.1519 | 0.006 | 3 |
HoNiO3 (mp-18974) | 0.1438 | 0.000 | 3 |
YCoO3 (mp-691138) | 0.0535 | 0.000 | 3 |
Sm2MgIrO6 (mp-980108) | 0.1988 | 0.006 | 4 |
Tb2MnNiO6 (mp-645135) | 0.2300 | 0.000 | 4 |
Y2MnNiO6 (mp-19192) | 0.2342 | 0.000 | 4 |
CaPr(AgO3)2 (mvc-9268) | 0.2413 | 0.088 | 4 |
CaHo(CoO3)2 (mvc-10306) | 0.2160 | 0.079 | 4 |
Mn3O4 (mp-25696) | 0.6769 | 0.053 | 2 |
Fe3O4 (mp-715275) | 0.7081 | 0.748 | 2 |
Al2O3 (mp-642363) | 0.6518 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.6611 | 0.030 | 2 |
Mn3O4 (mp-715570) | 0.6728 | 0.053 | 2 |
CaDyMnSnO6 (mp-706325) | 0.3422 | 0.211 | 5 |
CaSmMnSnO6 (mp-698702) | 0.2867 | 0.176 | 5 |
CaLaFeAgO6 (mvc-8977) | 0.3108 | 0.054 | 5 |
CaLaFeMoO6 (mvc-9015) | 0.3518 | 0.202 | 5 |
CaLaMnRuO6 (mp-690556) | 0.3321 | 0.080 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Dy_3 Ni_pv O |
Final Energy/Atom-6.6291 eV |
Corrected Energy-150.9894 eV
Uncorrected energy = -132.5814 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-2.541 eV/atom x 4.0 atoms) = -10.1640 eV
Corrected energy = -150.9894 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)