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-1.900 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.076 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. |
Density3.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToUP2O7 + UO2 + P + H2O |
Band Gap2.537 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 292.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 219.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 219.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 250.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 259.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 292.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 250.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 259.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 292.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 209.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 125.4 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 292.1 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 292.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 292.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 259.9 |
Al (mp-134) | <1 1 0> | <1 0 0> | 250.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 250.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 125.4 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 176.5 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 125.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 125.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 292.1 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 146.1 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 250.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 250.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 292.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 250.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 219.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 219.1 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 104.8 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 173.3 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 125.4 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 219.1 |
Mg (mp-153) | <0 0 1> | <1 0 -1> | 104.8 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 250.8 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 219.1 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 219.1 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 259.9 |
Si (mp-149) | <1 1 0> | <1 0 0> | 125.4 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 219.1 |
InSb (mp-20012) | <1 0 0> | <1 0 1> | 176.5 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 125.4 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 259.9 |
C (mp-48) | <1 0 0> | <0 0 1> | 292.1 |
C (mp-48) | <1 1 1> | <0 0 1> | 292.1 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 125.4 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 -1> | 104.8 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 -1> | 104.8 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 292.1 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 292.1 |
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 |
---|---|---|---|
Y(PO3)3 (mp-686038) | 0.6791 | 0.481 | 3 |
H8(NO2)3 (mp-676050) | 0.7343 | 0.715 | 3 |
Al2Hg3Cl8 (mp-27346) | 0.7317 | 0.000 | 3 |
AgH2ClO5 (mp-24053) | 0.4905 | 0.002 | 4 |
Ca2P2H4O9 (mp-706426) | 0.4704 | 0.009 | 4 |
Np2H12SO14 (mp-560243) | 0.5104 | 0.024 | 4 |
Cr2Hg2H2O9 (mp-744639) | 0.5032 | 0.015 | 4 |
CaPH3O4 (mp-24170) | 0.4379 | 0.000 | 4 |
RbUP2H8O11 (mp-707517) | 0.4923 | 0.175 | 5 |
CaPH4O5F (mp-721347) | 0.5660 | 0.044 | 5 |
AgBH2OF4 (mp-24058) | 0.5253 | 0.000 | 5 |
BaNpPH2O7 (mp-510571) | 0.5231 | 0.004 | 5 |
CaP3H10NO12 (mp-705854) | 0.4546 | 0.054 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U P H O |
Final Energy/Atom-6.3545 eV |
Corrected Energy-426.3534 eV
-426.3534 eV = -406.6892 eV (uncorrected energy) - 19.6641 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)