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-3.140 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density6.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToUO3 + H2O |
Band Gap2.042 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 181.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 220.2 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 111.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 125.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 85.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 278.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 295.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 347.1 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 177.1 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 135.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 138.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 119.4 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 278.4 |
AlN (mp-661) | <1 0 0> | <1 -1 1> | 141.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 188.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 206.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 346.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 184.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 255.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 -1> | 278.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 159.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 230.9 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 209.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 298.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 1> | 211.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 -1> | 217.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 220.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 278.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 220.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 94.4 |
BN (mp-984) | <1 0 0> | <1 1 0> | 155.0 |
BN (mp-984) | <1 0 1> | <1 1 1> | 99.2 |
BN (mp-984) | <1 1 0> | <1 1 0> | 258.3 |
BN (mp-984) | <1 1 1> | <1 0 1> | 138.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 127.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 278.6 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 323.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 346.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 295.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 346.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 251.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 127.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 157.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 220.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 298.5 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 1 1> | 247.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 346.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 206.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 170.6 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 295.1 |
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 |
---|---|---|---|
U3(HO5)2 (mp-626104) | 0.4977 | 0.106 | 3 |
CaCr2F10 (mvc-11949) | 0.6085 | 0.093 | 3 |
CaTi2F10 (mvc-11781) | 0.6423 | 0.032 | 3 |
U3(HO5)2 (mp-626114) | 0.4964 | 0.072 | 3 |
CaFe2F10 (mvc-10920) | 0.6286 | 0.174 | 3 |
K2U(WO5)2 (mp-561479) | 0.6619 | 0.000 | 4 |
UAg2(WO5)2 (mp-566662) | 0.6924 | 0.017 | 4 |
UO3 (mp-616580) | 0.7157 | 0.134 | 2 |
Mo17O47 (mp-557234) | 0.7347 | 0.008 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U H O |
Final Energy/Atom-8.6605 eV |
Corrected Energy-136.9303 eV
-136.9303 eV = -129.9074 eV (uncorrected energy) - 7.0229 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)