Final Magnetic Moment1.048 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-1.873 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.156 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. |
Density6.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYCu7O12 + WO3 + Y2WO6 |
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 MauguinP2/c [13] |
Hall-P 2yc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 273.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 342.5 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 273.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 209.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 209.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 155.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 273.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 285.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 273.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 -1> | 91.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 104.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 171.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 273.7 |
GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 273.7 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 273.7 |
Al (mp-134) | <1 1 0> | <1 0 0> | 209.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 228.4 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 209.8 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 285.4 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 285.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 285.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 342.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 285.4 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 182.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 273.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 342.5 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 273.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 273.7 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 182.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 209.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 285.4 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 182.5 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 209.8 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 104.9 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 342.5 |
PbSe (mp-2201) | <1 1 1> | <1 0 -1> | 273.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 285.4 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 209.8 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 1> | 142.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 -1> | 91.2 |
Au (mp-81) | <1 0 0> | <1 0 0> | 104.9 |
C (mp-48) | <0 0 1> | <1 0 -1> | 273.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 -1> | 91.2 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 285.4 |
MgF2 (mp-1249) | <1 0 1> | <1 0 -1> | 182.5 |
ZnTe (mp-2176) | <1 1 1> | <1 0 -1> | 273.7 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 342.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 104.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 104.9 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 104.9 |
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 |
---|---|---|---|
LiMn2F7 (mp-766853) | 0.4969 | 0.059 | 3 |
GeWO4 (mp-773397) | 0.5398 | 0.157 | 3 |
Bi(WO4)2 (mvc-658) | 0.5413 | 0.090 | 3 |
Co(WO4)2 (mvc-632) | 0.4983 | 0.251 | 3 |
V(WO4)2 (mvc-642) | 0.5038 | 0.110 | 3 |
Y2Cu3(WO4)6 (mvc-14431) | 0.4423 | 0.071 | 4 |
LiV2O5F (mp-766776) | 0.6113 | 0.047 | 4 |
LiV(IO4)2 (mp-566833) | 0.5214 | 0.001 | 4 |
LiVWO6 (mp-768026) | 0.6175 | 0.054 | 4 |
YSn(WO4)2 (mvc-601) | 0.5884 | 0.074 | 4 |
V5O12 (mp-777580) | 0.5441 | 0.071 | 2 |
Mn7F18 (mp-765911) | 0.7083 | 0.041 | 2 |
W3O8 (mvc-788) | 0.6670 | 0.137 | 2 |
RbMnH2OF4 (mp-634767) | 0.7235 | 0.195 | 5 |
KMnH4Cl3O2 (mp-743617) | 0.6475 | 0.000 | 5 |
KMnH2OF4 (mp-541666) | 0.7126 | 0.525 | 5 |
K2FeH2Cl5O (mp-25745) | 0.7276 | 0.000 | 5 |
RbMnH4Cl3O2 (mp-25567) | 0.6138 | 0.001 | 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-6.9411 eV |
Corrected Energy-558.2271 eV
Uncorrected energy = -471.9951 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-4.438 eV/atom x 12.0 atoms) = -53.2560 eV
Corrected energy = -558.2271 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)