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-2.795 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. |
Density6.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.731 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 |
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) | <0 0 1> | <0 0 1> | 261.2 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 319.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 207.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 112.0 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 127.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 112.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 148.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 335.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 297.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 160.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 223.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 207.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 311.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 149.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 223.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 183.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 255.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 319.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 37.3 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 51.9 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 259.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 335.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 249.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 223.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 311.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 297.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 207.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 148.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 260.0 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 148.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 65.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 186.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 335.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 259.5 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 319.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 207.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 166.3 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 195.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 65.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 319.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 91.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 335.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 65.0 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 319.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 74.6 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 319.6 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 186.6 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 186.6 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 255.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 186.6 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaScO3 (mp-31116) | 0.2180 | 0.000 | 3 |
SrTbO3 (mp-21898) | 0.2490 | 0.119 | 3 |
SrBiO3 (mp-29164) | 0.0878 | 0.000 | 3 |
AlTlO3 (mp-768539) | 0.2503 | 0.075 | 3 |
CaMoO3 (mvc-16572) | 0.2083 | 0.134 | 3 |
LiLa2SbO6 (mp-6674) | 0.1214 | 0.003 | 4 |
Ca2TaWO6 (mvc-5018) | 0.1536 | 0.144 | 4 |
Ca2MoWO6 (mvc-4994) | 0.1508 | 0.065 | 4 |
Ca2NbInO6 (mp-560645) | 0.1331 | 0.006 | 4 |
Sr2CaUO6 (mp-14551) | 0.1231 | 0.000 | 4 |
FeSb3 (mp-971669) | 0.6352 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.6452 | 0.038 | 2 |
Al2O3 (mp-642363) | 0.6812 | 0.280 | 2 |
Te2Ir (mp-1551) | 0.6836 | 0.006 | 2 |
CoSb3 (mp-1317) | 0.6458 | 0.000 | 2 |
LiLaNdSbO6 (mp-776091) | 0.1393 | 0.006 | 5 |
CaLaFeSbO6 (mvc-8959) | 0.1738 | 0.001 | 5 |
CaLaFeBiO6 (mvc-8967) | 0.1789 | 0.057 | 5 |
CaLaTaFeO6 (mvc-9005) | 0.1800 | 0.000 | 5 |
CaLaMnRuO6 (mp-690556) | 0.1755 | 0.080 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Nd_3 Bi O |
Final Energy/Atom-6.5461 eV |
Corrected Energy-139.1651 eV
Uncorrected energy = -130.9211 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -139.1651 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)