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 / Atom-2.843 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. |
Density3.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.236 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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 162.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 162.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 162.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 162.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 169.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 164.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 162.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 162.9 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 162.9 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 162.9 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 162.9 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 169.0 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 169.0 |
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 |
---|---|---|---|
LuP5O14 (mp-554113) | 0.0802 | 0.002 | 3 |
DyP5O14 (mp-554583) | 0.0570 | 0.000 | 3 |
YP5O14 (mp-556335) | 0.0587 | 0.000 | 3 |
TmP5O14 (mp-15382) | 0.0235 | 0.000 | 3 |
ErP5O14 (mp-4871) | 0.0129 | 0.000 | 3 |
CsEu(PO3)4 (mp-1019736) | 0.3455 | 0.227 | 4 |
CsPr(PO3)4 (mp-572543) | 0.3320 | 0.007 | 4 |
RbNd(PO3)4 (mp-540611) | 0.3454 | 0.007 | 4 |
NdTl(PO3)4 (mp-540742) | 0.3374 | 0.000 | 4 |
CsNd(PO3)4 (mp-561886) | 0.3334 | 0.010 | 4 |
GdP4H4NO12 (mp-560412) | 0.5815 | 0.005 | 5 |
RbPrP3HO10 (mp-601292) | 0.4959 | 0.035 | 5 |
CsBaLiP2O7 (mp-1019708) | 0.6788 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 P O |
Final Energy/Atom-7.3978 eV |
Corrected Energy-630.2924 eV
Uncorrected energy = -591.8204 eV
Composition-based energy adjustment (-0.687 eV/atom x 56.0 atoms) = -38.4720 eV
Corrected energy = -630.2924 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)