Final Magnetic Moment0.071 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-2.375 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 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. |
Density5.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgO + CaWO4 + Ca3WO6 |
Band Gap0.000 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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiF (mp-1138) | <1 1 0> | <0 0 1> | 166.6 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 55.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 300.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 333.6 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 278.0 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 178.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 300.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 281.1 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 140.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 100.0 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 243.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 281.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 140.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 234.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 92.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 266.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 233.3 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 328.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 200.0 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 258.5 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 140.6 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 140.6 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 140.6 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 234.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 278.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 44.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 311.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 311.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 44.5 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 222.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 243.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 233.3 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 233.3 |
Al (mp-134) | <1 0 0> | <1 1 -1> | 64.6 |
Al (mp-134) | <1 1 0> | <0 1 0> | 44.5 |
Al (mp-134) | <1 1 1> | <0 1 1> | 55.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 233.3 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 258.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 133.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 89.0 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 222.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 55.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 133.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 100.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 217.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 200.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 229.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 111.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 233.3 |
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) | 0.1832 | 0.000 | 3 |
Ca3TeO6 (mp-5279) | 0.1975 | 0.000 | 3 |
Na3FeF6 (mp-560311) | 0.1569 | 0.174 | 3 |
Na3CrF6 (mp-560929) | 0.1854 | 0.055 | 3 |
Na3CrF6 (mp-636757) | 0.1874 | 0.055 | 3 |
NaLa2RuO6 (mp-6389) | 0.1670 | 0.000 | 4 |
NaPr2OsO6 (mp-20009) | 0.1764 | 0.027 | 4 |
NaNd2OsO6 (mp-22329) | 0.1801 | 0.000 | 4 |
NaLa2IrO6 (mp-11914) | 0.1806 | 0.000 | 4 |
NaLa2OsO6 (mp-12337) | 0.1652 | 0.000 | 4 |
Pb3O4 (mp-636813) | 0.6336 | 0.038 | 2 |
LuO3 (mp-1021512) | 0.7410 | 0.662 | 2 |
CaLaMnMoO6 (mp-705412) | 0.3340 | 0.056 | 5 |
CaLaFeBiO6 (mvc-8967) | 0.3236 | 0.057 | 5 |
CaLaTaFeO6 (mvc-9005) | 0.3684 | 0.000 | 5 |
CaLaFeWO6 (mvc-9032) | 0.3650 | 0.026 | 5 |
CaLaCrBiO6 (mvc-9978) | 0.2732 | 0.198 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Ag W_pv O |
Final Energy/Atom-6.4665 eV |
Corrected Energy-146.4491 eV
Uncorrected energy = -129.3291 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-4.438 eV/atom x 2.0 atoms) = -8.8760 eV
Corrected energy = -146.4491 eV
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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)