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-2.546 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.185 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. |
Density3.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK4US3O14 + USO6 + K5U2O4F9 + O2 |
Band Gap0.170 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 MauguinP21/c [14] |
Hall-P 2ybc |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 292.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 245.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 245.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 163.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 292.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 97.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 163.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 292.7 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 153.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 245.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 245.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 195.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 245.6 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 245.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 228.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 292.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 163.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 81.9 |
TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 114.4 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 292.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 292.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 -1> | 153.5 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 163.7 |
C (mp-48) | <0 0 1> | <1 0 0> | 195.1 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 292.7 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 292.7 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 245.6 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 245.6 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 204.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 292.7 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 292.7 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 195.1 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 163.7 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 245.6 |
Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 245.6 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 163.7 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 245.6 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 163.7 |
SiC (mp-11714) | <1 0 1> | <1 0 -1> | 228.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 163.7 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 -1> | 228.8 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 141.4 |
SiC (mp-8062) | <1 0 0> | <1 0 -1> | 114.4 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 245.6 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 204.7 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 245.6 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 245.6 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 163.7 |
Fe2O3 (mp-24972) | <1 1 1> | <0 0 1> | 245.6 |
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 |
---|---|---|---|
Ca4P2O9 (mp-5263) | 0.7067 | 0.000 | 3 |
USO6 (mp-17637) | 0.6676 | 0.000 | 3 |
UMoO6 (mp-18958) | 0.5789 | 0.001 | 3 |
USeO6 (mp-562338) | 0.5822 | 0.000 | 3 |
Zr(SO4)2 (mp-4325) | 0.7304 | 0.000 | 3 |
K3Gd(PO4)2 (mp-978099) | 0.5431 | 0.000 | 4 |
K2U(SO6)2 (mp-867931) | 0.5414 | 0.312 | 4 |
UTl2Cr2O10 (mp-641100) | 0.4580 | 0.035 | 4 |
K3Sm(PO4)2 (mp-18019) | 0.5093 | 0.000 | 4 |
K3Nd(PO4)2 (mp-17187) | 0.5399 | 0.000 | 4 |
K2UP2(H2O5)2 (mp-722535) | 0.6095 | 0.377 | 5 |
K2SbSO4F3 (mp-554643) | 0.6961 | 0.000 | 5 |
RbUSO6F (mp-560102) | 0.4431 | 0.000 | 5 |
Rb2UCr(IO6)2 (mp-565811) | 0.7233 | 0.000 | 5 |
K2UCr(IO6)2 (mp-566372) | 0.7293 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv U S O F |
Final Energy/Atom-6.3568 eV |
Corrected Energy-352.8736 eV
-352.8736 eV = -330.5557 eV (uncorrected energy) - 22.3180 eV (MP Anion Correction)
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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)