Final Magnetic Moment0.004 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 / Atom-2.289 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density6.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPr2SO2 + Cu7S4 + Cu |
Band Gap1.644 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 1> | 186.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 134.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 236.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 31.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 220.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 157.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 31.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 78.8 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 95.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 168.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 47.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 101.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 283.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 134.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 63.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 31.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 283.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 15.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 303.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 236.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 223.3 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 148.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 204.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 15.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 47.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 141.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 260.5 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 238.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 189.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 134.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 283.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 78.8 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 148.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 303.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 143.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 143.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 238.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 78.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 220.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 333.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 78.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 269.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 134.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 67.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 141.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 236.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 269.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 236.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 297.7 |
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 |
---|---|---|---|
SbClO (mp-989196) | 0.5249 | 0.045 | 3 |
CsMnAs (mp-505016) | 0.4924 | 0.012 | 3 |
SrHI (mp-24205) | 0.5297 | 0.000 | 3 |
BaFeS (mp-1096808) | 0.5100 | 0.672 | 3 |
RbMnAs (mp-20242) | 0.5355 | 0.079 | 3 |
LaCuSO (mp-6088) | 0.0412 | 0.000 | 4 |
CeCuSO (mp-635469) | 0.1079 | 0.066 | 4 |
NdCuSO (mp-542314) | 0.0436 | 0.011 | 4 |
BaCuTeF (mp-13287) | 0.1334 | 0.000 | 4 |
SrMnPF (mp-1079195) | 0.1310 | 0.125 | 4 |
SnO (mp-545820) | 0.5012 | 0.001 | 2 |
SnO (mp-2097) | 0.4979 | 0.000 | 2 |
FeS (mp-505531) | 0.5145 | 0.000 | 2 |
PbO (mp-19921) | 0.5274 | 0.001 | 2 |
TiSe (mp-13152) | 0.5319 | 0.298 | 2 |
Nd5Fe5As5O4F (mp-698941) | 0.5348 | 0.161 | 5 |
Ce8Fe8As8O7F (mp-705511) | 0.5910 | 0.099 | 5 |
SrNd7Fe8(AsO)8 (mp-705458) | 0.5281 | 0.208 | 5 |
NaSr7Cu8(SF)8 (mp-603276) | 0.2548 | 0.007 | 5 |
SrNd5Fe6(AsO)6 (mp-694989) | 0.5218 | 0.154 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 Cu_pv S O |
Final Energy/Atom-6.4383 eV |
Corrected Energy-53.8866 eV
Uncorrected energy = -51.5066 eV
Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Corrected energy = -53.8866 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)