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-2.530 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.121 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. |
Density5.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSb2O3 + CaWO4 + Ca3WO6 + Sb |
Band Gap1.477 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> | <1 1 0> | 298.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 266.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 200.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 268.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 46.3 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 282.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 231.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 57.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 100.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 92.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 134.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 46.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 58.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 46.3 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 231.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 231.4 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 268.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 46.3 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 268.2 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 342.2 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 282.7 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 185.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 300.0 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 277.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 138.8 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 48.5 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 58.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 339.7 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 342.2 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 194.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.3 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 231.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 231.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 133.3 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 242.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 171.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 282.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 185.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 231.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 46.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 57.0 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 242.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 231.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 33.3 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 57.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 291.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 188.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 175.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 175.8 |
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 |
---|---|---|---|
CaSbO3 (mvc-3975) | 0.2541 | 0.111 | 3 |
Na3TiCl6 (mp-29850) | 0.2351 | 0.029 | 3 |
Na3FeF6 (mp-560311) | 0.2162 | 0.174 | 3 |
Na3CrF6 (mp-560929) | 0.2588 | 0.055 | 3 |
Na3CrF6 (mp-636757) | 0.2583 | 0.055 | 3 |
Ca2AgWO6 (mvc-5044) | 0.2471 | 0.074 | 4 |
Ca2BiWO6 (mvc-5011) | 0.1153 | 0.086 | 4 |
NaNd2IrO6 (mp-11912) | 0.2614 | 0.005 | 4 |
NaPr2IrO6 (mp-11913) | 0.2636 | 0.000 | 4 |
NaLa2IrO6 (mp-11914) | 0.2505 | 0.000 | 4 |
Pb3O4 (mp-636813) | 0.6041 | 0.038 | 2 |
Te2Ir (mp-569322) | 0.6759 | 0.012 | 2 |
Al2O3 (mp-642363) | 0.6402 | 0.280 | 2 |
Mn5O8 (mp-18922) | 0.6721 | 0.009 | 2 |
Mn5O8 (mp-715008) | 0.6707 | 0.009 | 2 |
CaLaMnMoO6 (mp-705412) | 0.3088 | 0.060 | 5 |
CaDyMnSnO6 (mp-706325) | 0.3277 | 0.214 | 5 |
CaLaFeBiO6 (mvc-8967) | 0.2386 | 0.057 | 5 |
CaLaCrBiO6 (mvc-9978) | 0.1967 | 0.198 | 5 |
LaMgCrBiO6 (mvc-9861) | 0.2637 | 0.793 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Sb W_pv O |
Final Energy/Atom-6.7519 eV |
Corrected Energy-152.1682 eV
-152.1682 eV = -135.0387 eV (uncorrected energy) - 8.7020 eV (MP Advanced Correction) - 8.4275 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)