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-1.683 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.097 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. |
Density7.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnWO4 + CuO + ZnO |
Band Gap0.150 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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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 1 0> | 199.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 258.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 265.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 215.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 302.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 232.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 129.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 332.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 50.5 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 87.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 215.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 77.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 251.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 201.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 43.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 201.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 215.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 184.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 301.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 201.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 336.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 206.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 284.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 251.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 307.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 265.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 172.5 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 218.7 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 201.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 201.9 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 61.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 332.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 129.3 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 215.6 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 129.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 129.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 332.0 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 245.7 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 159.7 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 232.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 129.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 201.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 284.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 129.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 51.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 251.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 206.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 129.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 332.0 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 201.1 |
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 |
---|---|---|---|
Lu2GeO5 (mp-755373) | 0.5147 | 0.101 | 3 |
Li2CuF5 (mp-759235) | 0.5138 | 0.025 | 3 |
Tm2TiO5 (mp-755948) | 0.5163 | 0.081 | 3 |
Ce2TiO5 (mp-754405) | 0.5120 | 0.109 | 3 |
Ho2TiO5 (mp-754044) | 0.5181 | 0.095 | 3 |
Mg2NiWO6 (mvc-5066) | 0.4849 | 0.192 | 4 |
Mg2FeWO6 (mvc-5051) | 0.5126 | 0.038 | 4 |
Mg2CuWO6 (mvc-5013) | 0.4992 | 0.079 | 4 |
Mg2AgWO6 (mvc-5009) | 0.4628 | 0.097 | 4 |
HoZn(WO3)2 (mvc-10399) | 0.5131 | 0.174 | 4 |
Pb3O4 (mp-21452) | 0.6109 | 0.000 | 2 |
Pb2O3 (mp-20078) | 0.6391 | 0.009 | 2 |
Mn5O8 (mp-18922) | 0.6364 | 0.009 | 2 |
Mn5O8 (mp-715008) | 0.6348 | 0.009 | 2 |
V5O9 (mp-704305) | 0.6563 | 0.008 | 2 |
Li4MnSb(WO6)2 (mp-779994) | 0.5195 | 0.041 | 5 |
Li4NbFe(TeO6)2 (mp-776914) | 0.5638 | 0.030 | 5 |
Li4FeBi(TeO6)2 (mp-776005) | 0.5399 | 0.035 | 5 |
Li4CrBi(TeO6)2 (mp-775998) | 0.5539 | 0.076 | 5 |
Li4VFe(WO6)2 (mp-761519) | 0.5435 | 0.070 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Zn Cu_pv W_pv O |
Final Energy/Atom-5.7533 eV |
Corrected Energy-132.1947 eV
-132.1947 eV = -115.0652 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)