Final Magnetic Moment6.707 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-3.437 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.097 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. |
Density11.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToU17O31 + U |
Band Gap0.000 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 MauguinP3m1 [156] |
HallP 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 240.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 240.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 125.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 253.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 114.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 144.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 304.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 266.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 144.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 125.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 50.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 266.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 187.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 164.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 202.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 361.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 139.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 367.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 38.0 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 187.8 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 306.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 88.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 304.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 202.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 266.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 187.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 108.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 317.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 202.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 266.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 187.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 164.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 88.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 266.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 187.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 202.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 289.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 187.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 88.8 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 255.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 191.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 289.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 253.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 126.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 62.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 266.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 202.9 |
TePb (mp-19717) | <1 1 1> | <1 1 0> | 313.1 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 255.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 190.2 |
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 |
---|---|---|---|
Ba8Bi2F17 (mp-676105) | 0.3098 | 0.473 | 3 |
Sm6Th4O17 (mp-675749) | 0.4305 | 0.082 | 3 |
Ce5Sm2O13 (mp-753792) | 0.4880 | 0.036 | 3 |
Ce5Y2O13 (mp-753355) | 0.5108 | 0.043 | 3 |
Ce5Gd2O13 (mp-753088) | 0.4972 | 0.035 | 3 |
KLa2NbO6 (mp-554034) | 0.6913 | 0.000 | 4 |
KNd2NbO6 (mp-558128) | 0.7018 | 0.000 | 4 |
Zr27O49 (mp-684977) | 0.5339 | 0.116 | 2 |
U12O19 (mp-684907) | 0.2683 | 0.138 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U O |
Final Energy/Atom-10.3252 eV |
Corrected Energy-86.1127 eV
-86.1127 eV = -82.6012 eV (uncorrected energy) - 3.5114 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)