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-3.006 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density5.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK2U(MoO5)2 + K2U2O7 + UO3 |
Band Gap1.690 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] |
---|---|---|---|
BN (mp-984) | <0 0 1> | <1 1 -1> | 174.5 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 160.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 274.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 130.9 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 274.2 |
C (mp-66) | <1 0 0> | <0 1 0> | 205.7 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 274.2 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 261.8 |
LaF3 (mp-905) | <1 1 1> | <0 1 0> | 205.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 205.7 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 174.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 174.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 130.9 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 205.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 160.4 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 261.8 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 205.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 261.8 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 261.8 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 205.7 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 274.2 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 274.2 |
SiC (mp-11714) | <1 1 1> | <0 1 0> | 274.2 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 205.7 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 261.8 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 261.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 274.2 |
Au (mp-81) | <1 0 0> | <0 0 1> | 261.8 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 274.2 |
C (mp-48) | <1 1 0> | <0 0 1> | 130.9 |
C (mp-48) | <1 1 1> | <0 1 0> | 68.6 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 261.8 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 130.9 |
CaCO3 (mp-3953) | <1 0 0> | <1 1 -1> | 174.5 |
TiO2 (mp-390) | <1 0 1> | <1 0 -1> | 160.4 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 274.2 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 205.7 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 261.8 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 130.9 |
LiAlO2 (mp-3427) | <1 1 1> | <0 1 0> | 274.2 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 0> | 137.1 |
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 |
---|---|---|---|
Hg3SeO6 (mp-754598) | 0.5641 | 0.000 | 3 |
Rb5FeO4 (mp-770716) | 0.6946 | 0.048 | 3 |
Na2S2O3 (mp-4199) | 0.6744 | 0.043 | 3 |
Hg3SO6 (mp-30890) | 0.6302 | 0.000 | 3 |
Na2S2O3 (mp-559658) | 0.6596 | 0.042 | 3 |
Na6U2Mo4O21 (mp-704703) | 0.5699 | 0.004 | 4 |
K3Np(MoO5)2 (mp-616718) | 0.6569 | 0.003 | 4 |
NaV2Bi3O10 (mp-566700) | 0.6574 | 0.007 | 4 |
Na4UCr3O14 (mp-697861) | 0.6402 | 0.000 | 4 |
MgSb2P2O9 (mvc-9682) | 0.6575 | 0.148 | 4 |
K2UMo(IO6)2 (mp-567163) | 0.5681 | 0.000 | 5 |
Rb2UCr(IO6)2 (mp-565811) | 0.6166 | 0.000 | 5 |
K2UCr(IO6)2 (mp-566372) | 0.5642 | 0.000 | 5 |
Na2U2Si(O4F)2 (mp-560638) | 0.6489 | 0.000 | 5 |
SrCaP2WO8 (mvc-3024) | 0.6642 | 0.266 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: K_sv U Mo_pv O |
Final Energy/Atom-7.9781 eV |
Corrected Energy-520.9043 eV
-520.9043 eV = -478.6887 eV (uncorrected energy) - 28.0916 eV (MP Anion Correction) - 14.1240 eV (MP Advanced 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)