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-2.369 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density6.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToY2WO6 + Cu2O + WO3 |
Band Gap1.149 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 MauguinP2/c [13] |
Hall-P 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 -1> | 238.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 245.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 214.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 214.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 199.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 333.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 276.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 276.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 276.2 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 182.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 133.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 266.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 214.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 245.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 214.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 266.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 204.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 276.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 276.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 333.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 153.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 214.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 243.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 306.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 306.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 153.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 276.2 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 238.5 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 251.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 245.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 306.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 178.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 304.1 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 251.9 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 245.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 153.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 276.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 92.1 |
Te2Mo (mp-602) | <1 1 1> | <1 0 -1> | 182.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 214.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 122.8 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 60.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 276.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 251.9 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 276.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 153.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 153.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 337.6 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 243.3 |
BN (mp-984) | <1 1 1> | <1 1 0> | 167.9 |
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 |
---|---|---|---|
YCu(WO4)2 (mvc-16327) | 0.0501 | 0.033 | 4 |
YNi(WO4)2 (mvc-680) | 0.0783 | 0.131 | 4 |
TmCu(WO4)2 (mp-505161) | 0.1891 | 0.035 | 4 |
ErCu(WO4)2 (mp-505167) | 0.1397 | 0.035 | 4 |
HoCu(WO4)2 (mp-556266) | 0.1226 | 0.035 | 4 |
V4O7 (mp-567080) | 0.6871 | 0.020 | 2 |
Ti4O7 (mp-12205) | 0.6699 | 0.005 | 2 |
CrF2 (mp-554340) | 0.6303 | 0.000 | 2 |
AgF2 (mp-7715) | 0.6701 | 0.000 | 2 |
Ti4O7 (mp-561002) | 0.6567 | 0.005 | 2 |
MgVF4 (mvc-3716) | 0.4088 | 0.097 | 3 |
ZrTi2O6 (mp-757504) | 0.5290 | 0.047 | 3 |
ZrTiO4 (mp-753891) | 0.5095 | 0.044 | 3 |
V5Fe3O16 (mp-690125) | 0.4950 | 0.056 | 3 |
LiMnF4 (mp-764975) | 0.4512 | 0.291 | 3 |
LaTaZnCrO6 (mvc-9887) | 0.4993 | 0.267 | 5 |
Li4SbTe2WO12 (mp-765930) | 0.4862 | 0.086 | 5 |
Li4MnV2WO12 (mp-773239) | 0.5228 | 0.089 | 5 |
Li4VTe(WO6)2 (mp-778316) | 0.5106 | 0.056 | 5 |
Li4NbTe2WO12 (mp-763988) | 0.4841 | 0.075 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Y_sv Cu_pv W_pv O |
Final Energy/Atom-7.5141 eV |
Corrected Energy-208.9782 eV
-208.9782 eV = -180.3376 eV (uncorrected energy) - 17.4040 eV (MP Advanced Correction) - 11.2366 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)