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-3.057 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density4.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa3WO6 |
Band Gap3.552 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 |
sign indicates spin ↑ ↓
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 334.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 92.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 91.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 131.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 45.6 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 227.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 164.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 230.4 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 238.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 173.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 98.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 32.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 45.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 45.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 57.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 73.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 227.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 45.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 329.1 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 264.0 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 66.0 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 47.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 57.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 286.5 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 168.6 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 182.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 263.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 197.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 147.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.9 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 330.0 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 191.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 131.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 56.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 278.8 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 330.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 56.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 66.0 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 330.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 45.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 56.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 296.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 227.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 294.3 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 264.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 337.2 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 278.8 |
TePb (mp-19717) | <1 0 0> | <1 1 -1> | 330.0 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca3ReO6 (mp-9457) | 0.1065 | 0.000 | 3 |
Na3VF6 (mp-556633) | 0.0945 | 0.000 | 3 |
K3GdF6 (mp-13229) | 0.0923 | 0.004 | 3 |
K3YF6 (mp-13230) | 0.1031 | 0.000 | 3 |
Na3VF6 (mp-608103) | 0.1070 | 0.000 | 3 |
NaPr2OsO6 (mp-20009) | 0.1914 | 0.000 | 4 |
NaNd2OsO6 (mp-22329) | 0.1862 | 0.000 | 4 |
NaLa2TaO6 (mp-13019) | 0.0823 | 0.000 | 4 |
NaNd2RuO6 (mp-11892) | 0.1855 | 0.000 | 4 |
NaLa2OsO6 (mp-12337) | 0.1810 | 0.000 | 4 |
Pb3O4 (mp-636813) | 0.5725 | 0.037 | 2 |
Pb2O3 (mp-20078) | 0.6819 | 0.010 | 2 |
Mn5O8 (mp-18922) | 0.6962 | 0.008 | 2 |
Te2Ir (mp-1551) | 0.7204 | 0.000 | 2 |
Mn5O8 (mp-715008) | 0.7000 | 0.008 | 2 |
SrLaTaMnO6 (mp-705452) | 0.3865 | 0.000 | 5 |
CaLaMnMoO6 (mp-705412) | 0.3626 | 0.000 | 5 |
CaLaFeBiO6 (mvc-8967) | 0.3776 | 0.044 | 5 |
CaLaCrBiO6 (mvc-9978) | 0.3303 | 0.083 | 5 |
LaMgCrBiO6 (mvc-9861) | 0.3756 | 0.173 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv W_pv O |
Final Energy/Atom-7.0663 eV |
Corrected Energy-158.4555 eV
-158.4555 eV = -141.3260 eV (uncorrected energy) - 8.7020 eV (MP Advanced Correction) - 8.4275 eV (MP Anion Correction)
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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)