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-2.266 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.157 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. |
Density6.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNb2ZnO6 + W8O21 + ZnO + W |
Band Gap0.241 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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) | <1 0 0> | <0 1 1> | 69.6 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 246.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 54.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 208.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 281.0 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 244.5 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 168.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 54.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 164.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 348.3 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 277.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 164.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 221.6 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 208.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 328.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 54.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 285.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 139.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 208.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 208.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 281.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 273.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 348.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 281.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 348.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 219.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 277.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 253.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 234.6 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 164.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 158.3 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 139.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 293.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 219.0 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 268.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 273.8 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 208.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 -1> | 281.0 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 285.0 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 328.6 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 164.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 285.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 184.9 |
Ag (mp-124) | <1 0 0> | <0 1 -1> | 281.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 285.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 219.0 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 268.3 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 285.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 348.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 190.0 |
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 |
---|---|---|---|
LiNbO3 (mp-686057) | 0.3917 | 0.005 | 3 |
Nb2Zn3O8 (mp-18575) | 0.2851 | 0.023 | 3 |
Li2FeF4 (mp-777471) | 0.4090 | 0.414 | 3 |
Fe7(OF3)3 (mp-781010) | 0.4130 | 0.087 | 3 |
Li2MnF5 (mp-762998) | 0.4101 | 0.255 | 3 |
Ta2Zn2CrO8 (mvc-2652) | 0.3005 | 0.160 | 4 |
Ta2Zn2NiO8 (mvc-2670) | 0.2963 | 0.008 | 4 |
Nb2Zn2CrO8 (mvc-424) | 0.2809 | 0.165 | 4 |
Nb2Zn2CoO8 (mvc-417) | 0.2846 | 0.078 | 4 |
Nb2Zn2NiO8 (mvc-493) | 0.2869 | 0.077 | 4 |
V5O9 (mp-714932) | 0.4518 | 0.017 | 2 |
Ti5O9 (mp-748) | 0.4668 | 0.011 | 2 |
Ti4O7 (mp-12205) | 0.4112 | 0.005 | 2 |
Ti4O7 (mp-558097) | 0.4099 | 0.005 | 2 |
V5O9 (mp-704305) | 0.4627 | 0.008 | 2 |
Li4MnNb2WO12 (mp-771475) | 0.4075 | 0.046 | 5 |
Li4CrTe2WO12 (mp-775509) | 0.4167 | 0.109 | 5 |
Li4MnSb(WO6)2 (mp-779994) | 0.3763 | 0.041 | 5 |
Li4FeTe2WO12 (mp-775176) | 0.4032 | 0.208 | 5 |
Li4FeBi(TeO6)2 (mp-776005) | 0.4084 | 0.035 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Nb_pv Zn W_pv O |
Final Energy/Atom-7.2890 eV |
Corrected Energy-209.4534 eV
-209.4534 eV = -189.5148 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.7020 eV (MP Advanced 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)