Final Magnetic Moment21.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-3.286 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density4.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK3Gd(PO4)2 + GdPO4 |
Band Gap2.803 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 247.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 136.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 256.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 256.0 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 136.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 123.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 128.0 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 256.0 |
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 |
---|---|---|---|
Pr9Be4O20 (mp-675648) | 0.4990 | 0.108 | 3 |
TlReO4 (mp-28808) | 0.5882 | 0.000 | 3 |
Ce2SiS5 (mp-558269) | 0.6088 | 0.052 | 3 |
La2SiS5 (mp-558724) | 0.5638 | 0.000 | 3 |
Ba3FeO5 (mp-505787) | 0.6422 | 0.177 | 3 |
K3Bi5(PO4)6 (mp-565692) | 0.4986 | 0.004 | 4 |
NaPr(SeO4)2 (mp-560898) | 0.6074 | 0.000 | 4 |
KLa(PS3)2 (mp-560649) | 0.6031 | 0.000 | 4 |
KTh2V3O12 (mp-25169) | 0.5984 | 0.000 | 4 |
K2Th(PSe3)3 (mp-568203) | 0.6059 | 0.000 | 4 |
NaPr9Si6(SO12)2 (mp-686572) | 0.7431 | 0.000 | 5 |
KSnSO4F (mp-557399) | 0.6486 | 0.000 | 5 |
RbHoHS2O9 (mp-761809) | 0.7411 | 0.080 | 5 |
CaGdTh(PO4)3 (mp-695308) | 0.6617 | 0.013 | 5 |
Cs2Np2PO4F7 (mp-572986) | 0.6673 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Gd P O |
Final Energy/Atom-8.7617 eV |
Corrected Energy-698.8646 eV
Uncorrected energy = -665.8886 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Corrected energy = -698.8646 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)