Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom0.000 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. |
Density22.75 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 MauguinFddd [70] |
HallF 2 2 1d |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 288.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 178.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 118.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 311.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 99.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 222.2 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 204.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 297.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 276.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 317.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 226.2 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 160.0 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 235.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 119.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 59.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 44.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 44.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 198.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 138.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 99.1 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 160.0 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 288.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 160.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 224.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 44.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 218.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 44.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 158.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 297.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 138.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 59.5 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 201.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 44.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 222.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 251.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 256.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 177.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 125.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 44.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 119.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 59.5 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 224.1 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 222.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 198.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 125.7 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 133.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 138.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 99.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 218.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 50.3 |
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 |
---|---|---|---|
LaN (mp-1018049) | 0.5582 | 0.117 | 2 |
CdTe (mp-1492) | 0.2454 | 0.110 | 2 |
ZnTe (mp-9281) | 0.2623 | 0.150 | 2 |
PrN (mp-999295) | 0.5262 | 0.269 | 2 |
ZnTe (mp-1071319) | 0.2905 | 0.152 | 2 |
Si (mp-1072544) | 0.5792 | 0.220 | 1 |
Ge (mp-137) | 0.6023 | 0.238 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu |
Final Energy/Atom-14.2678 eV |
Corrected Energy-28.5357 eV
Uncorrected energy = -28.5357 eV
Corrected energy = -28.5357 eV
|
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)