Final Magnetic Moment1.000 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-3.156 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.282 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 0> | <0 0 1> | 205.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 290.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 193.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 193.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 273.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 48.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 170.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 307.4 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 290.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 241.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 170.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 230.1 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 153.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 307.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 170.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 177.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 145.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 48.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 96.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 136.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 167.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 307.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 307.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 230.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 170.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 68.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 205.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 338.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 170.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 239.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 273.3 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 59.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 34.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 48.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 196.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 153.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 290.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 273.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 170.8 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 193.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 34.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 48.4 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 59.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 119.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 241.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 239.1 |
BN (mp-984) | <1 1 0> | <0 1 1> | 236.9 |
BN (mp-984) | <1 1 1> | <0 1 0> | 241.9 |
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 |
---|---|---|---|
LaFeO3 (mp-542920) | 0.2891 | 0.028 | 3 |
LaCrO3 (mp-19281) | 0.2890 | 0.000 | 3 |
LaVO3 (mp-19350) | 0.2914 | 0.000 | 3 |
Ca4Ti3O10 (mp-15315) | 0.2815 | 0.001 | 3 |
SrZrO3 (mp-4387) | 0.2858 | 0.000 | 3 |
Na2LiAlF6 (mp-6604) | 0.1748 | 0.017 | 4 |
Sr2YNbO6 (mp-6019) | 0.1661 | 0.000 | 4 |
NaSr4(SbO4)3 (mp-17433) | 0.1794 | 0.022 | 4 |
Sr2YTaO6 (mp-12355) | 0.1709 | 0.000 | 4 |
Sr2YSbO6 (mp-12878) | 0.1705 | 0.000 | 4 |
FeSb3 (mp-971669) | 0.7302 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.6382 | 0.038 | 2 |
Pb2O3 (mp-20078) | 0.7440 | 0.009 | 2 |
SrLaMnRuO6 (mp-744086) | 0.1953 | 0.068 | 5 |
SrLaTaMnO6 (mp-705452) | 0.2424 | 0.000 | 5 |
SrLaMnMoO6 (mp-690552) | 0.2183 | 0.052 | 5 |
SrLaMnSbO6 (mp-743873) | 0.2165 | 0.017 | 5 |
CaLaCrNiO6 (mvc-9984) | 0.2064 | 0.075 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Sr_sv Er_3 Mo_pv O |
Final Energy/Atom-7.2298 eV |
Corrected Energy-159.2449 eV
Uncorrected energy = -144.5969 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-3.202 eV/atom x 2.0 atoms) = -6.4040 eV
Corrected energy = -159.2449 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)