Final Magnetic Moment0.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-3.214 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density5.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToUP2O7 + UO3 |
Band Gap0.025 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 1 -1> | 304.3 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 244.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 -1> | 304.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 195.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 243.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 201.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 251.6 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 198.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 201.3 |
GaAs (mp-2534) | <1 1 1> | <1 -1 -1> | 286.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 251.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 251.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 243.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 243.4 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 243.4 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 234.6 |
GaN (mp-804) | <1 1 0> | <1 -1 1> | 208.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 243.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 312.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 292.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 251.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 292.6 |
InAs (mp-20305) | <1 0 0> | <1 -1 -1> | 190.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 201.3 |
CdS (mp-672) | <1 0 1> | <1 -1 0> | 261.6 |
CdS (mp-672) | <1 1 0> | <1 -1 -1> | 95.4 |
ZnSe (mp-1190) | <1 1 1> | <1 -1 -1> | 286.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 297.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 201.3 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 304.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 201.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 292.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 244.6 |
GaSe (mp-1943) | <1 0 0> | <1 -1 1> | 208.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 201.3 |
BN (mp-984) | <1 0 0> | <1 -1 0> | 174.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 243.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 249.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 341.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 201.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 -1> | 243.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 166.6 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 243.8 |
Al (mp-134) | <1 1 0> | <1 1 -1> | 297.6 |
SiC (mp-7631) | <0 0 1> | <0 1 -1> | 243.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 251.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 -1> | 304.3 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 251.6 |
TeO2 (mp-2125) | <0 1 1> | <0 1 -1> | 304.3 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 251.6 |
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 |
---|---|---|---|
USO6 (mp-17637) | 0.5264 | 0.000 | 3 |
UMoO6 (mp-18958) | 0.5129 | 0.001 | 3 |
USeO6 (mp-562338) | 0.4865 | 0.000 | 3 |
Th2P2O9 (mp-556017) | 0.5415 | 0.000 | 3 |
Zr(SO4)2 (mp-4325) | 0.4961 | 0.000 | 3 |
K2U(SO6)2 (mp-867931) | 0.6286 | 0.312 | 4 |
Rb2U2Mo3O16 (mp-687091) | 0.5884 | 0.003 | 4 |
U2Tl2Mo3O16 (mp-641191) | 0.5541 | 0.001 | 4 |
K3Np(MoO5)2 (mp-616718) | 0.6408 | 0.003 | 4 |
UV2PbO9 (mp-566057) | 0.6542 | 0.000 | 4 |
K2Zn3P4(HO3)4 (mp-707310) | 0.6752 | 0.010 | 5 |
K2UP2(H2O5)2 (mp-722535) | 0.7144 | 0.377 | 5 |
RbUSO6F (mp-560102) | 0.6713 | 0.000 | 5 |
VH12N3O5F2 (mp-744736) | 0.6888 | 0.354 | 5 |
MoH12N3O5F3 (mp-743954) | 0.6845 | 0.322 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U P O |
Final Energy/Atom-8.6328 eV |
Corrected Energy-255.7650 eV
-255.7650 eV = -241.7192 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction)
|
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)