Final Magnetic Moment6.052 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-2.913 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density6.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToUO3 + Cr2O3 |
Band Gap1.095 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 MauguinP31m [162] |
Hall-P 3 2 |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 1 0> | 163.8 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 140.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 163.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 163.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.7 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 261.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 118.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 293.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 141.9 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 326.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 141.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 70.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 245.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 157.9 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 163.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 283.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 140.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 157.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 47.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 135.3 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 228.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 338.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 157.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 81.9 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 140.2 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 327.2 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 359.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 360.8 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 163.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 189.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 165.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 261.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 331.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 286.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 260.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 327.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 228.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 293.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 270.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 112.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 163.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 260.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 163.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 203.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 90.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 203.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 203.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TaFeO4 (mp-769895) | 0.2334 | 0.028 | 3 |
NbCrO4 (mp-772660) | 0.2353 | 0.009 | 3 |
BaSr2I6 (mp-754212) | 0.2268 | 0.014 | 3 |
SrCaI4 (mp-754885) | 0.2174 | 0.046 | 3 |
UV2O6 (mp-25121) | 0.0548 | 0.095 | 3 |
LiGaPdF6 (mp-9245) | 0.3261 | 0.076 | 4 |
LiCaCrF6 (mp-565468) | 0.3665 | 0.080 | 4 |
LiMnFeF6 (mp-566418) | 0.2955 | 0.000 | 4 |
LiCdCoF6 (mp-558057) | 0.3513 | 0.001 | 4 |
LiTiMnF6 (mp-556715) | 0.2996 | 0.027 | 4 |
Fe2N (mp-684744) | 0.2126 | 0.150 | 2 |
Cr2N (mp-8780) | 0.2381 | 0.000 | 2 |
Mn2N (mp-9981) | 0.2445 | 0.000 | 2 |
Fe2N (mp-21476) | 0.2169 | 0.055 | 2 |
Fe2N (mp-248) | 0.2406 | 0.059 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: U Cr_pv O |
Final Energy/Atom-8.6957 eV |
Corrected Energy-86.3813 eV
Uncorrected energy = -78.2613 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-1.999 eV/atom x 2.0 atoms) = -3.9980 eV
Corrected energy = -86.3813 eV
|
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)