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-2.293 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.076 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. |
Density4.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2Cu2O5 + Ca2Sb2O7 |
Band Gap0.338 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/m [11] |
Hall-P 2yb |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 278.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 178.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 166.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 233.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 233.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 333.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 304.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 278.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 311.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 166.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 219.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 217.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 274.2 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 321.4 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 329.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 130.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 233.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 233.4 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 274.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 130.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 217.7 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 233.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 217.7 |
Te2W (mp-22693) | <1 1 0> | <1 0 -1> | 109.9 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 306.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 261.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 275.4 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 219.8 |
GaSe (mp-1943) | <1 0 1> | <1 0 -1> | 274.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 200.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 130.6 |
BN (mp-984) | <1 0 1> | <0 1 1> | 219.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 130.6 |
BN (mp-984) | <1 1 1> | <0 1 1> | 274.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 178.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 219.4 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 192.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 304.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 166.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 164.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 206.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 130.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 233.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 233.4 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 219.4 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 266.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 329.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 217.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 233.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 130.6 |
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 |
---|---|---|---|
TmCoO3 (mp-686908) | 0.6307 | 0.022 | 3 |
LuCoO3 (mp-561616) | 0.6209 | 0.026 | 3 |
YCoO3 (mvc-13143) | 0.6230 | 0.000 | 3 |
YMnO3 (mvc-10856) | 0.6307 | 0.002 | 3 |
ErMnO3 (mp-19319) | 0.6270 | 0.264 | 3 |
Ca2TaAgO6 (mvc-4204) | 0.4906 | 0.052 | 4 |
Ca2AgSbO6 (mvc-3976) | 0.2345 | 0.044 | 4 |
Mg2CuSbO6 (mvc-13647) | 0.5805 | 0.105 | 4 |
Ca3CuIrO6 (mp-505151) | 0.5579 | 0.041 | 4 |
Ca7Cu(PtO6)2 (mp-560453) | 0.5914 | 0.016 | 4 |
Ca5Y3Ti5Mn3O24 (mp-743716) | 0.6408 | 0.156 | 5 |
Ca5Ho3Ti5Mn3O24 (mp-743699) | 0.6276 | 0.159 | 5 |
Ca5Dy3Ti5Mn3O24 (mp-743698) | 0.6405 | 0.018 | 5 |
NaTbMnWO6 (mp-566068) | 0.6261 | 0.109 | 5 |
CaLaFeAgO6 (mvc-8977) | 0.6268 | 0.054 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Cu_pv Sb O |
Final Energy/Atom-6.0630 eV |
Corrected Energy-129.5046 eV
Uncorrected energy = -121.2606 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -129.5046 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)