Final Magnetic Moment2.995 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-2.049 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.276 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. |
Density5.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP3(WO6)2 + Zn3(PO4)2 + PWO5 + W |
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/m [11] |
Hall-P 2yb |
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) | <1 0 1> | <0 1 1> | 298.2 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 298.2 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 235.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 219.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 210.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 316.0 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 298.2 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 258.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 219.7 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 246.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 219.7 |
GaSe (mp-1943) | <1 1 1> | <1 0 -1> | 246.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 158.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 105.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 252.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 210.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 219.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 263.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 316.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 293.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 316.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 316.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 292.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 219.7 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 246.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 316.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 219.7 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 97.7 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 258.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 316.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 219.7 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 298.2 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 223.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 198.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 292.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 219.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 316.0 |
C (mp-66) | <1 1 0> | <1 0 1> | 293.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 292.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 316.0 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 252.9 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 210.7 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 219.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 316.0 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 316.0 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 1> | 293.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 219.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 223.3 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 316.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 219.7 |
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 |
---|---|---|---|
Fe3P3O13 (mvc-11637) | 0.4980 | 0.406 | 3 |
Cr3P3O13 (mvc-10602) | 0.5042 | 0.087 | 3 |
Mn3P3O13 (mvc-10609) | 0.5002 | 0.045 | 3 |
Ni3P3O13 (mvc-10645) | 0.5051 | 0.208 | 3 |
Fe3P3O13 (mvc-12891) | 0.4934 | 0.406 | 3 |
Li7Mn7(P4O17)2 (mp-761627) | 0.5608 | 0.166 | 4 |
NaV3P3O13 (mp-1012791) | 0.5009 | 0.089 | 4 |
NaMo3P3O13 (mp-1012678) | 0.5375 | 0.038 | 4 |
NaMn3P3O13 (mp-1012742) | 0.4862 | 0.194 | 4 |
NaCo3P3O13 (mp-1013830) | 0.5176 | 0.090 | 4 |
LiCo2P4H3O16 (mp-762653) | 0.7197 | 0.141 | 5 |
KAl2P2H5O11 (mp-730945) | 0.6867 | 0.007 | 5 |
Li2V2P2(H4O5)3 (mp-850983) | 0.6738 | 0.065 | 5 |
LiV3Fe2CuO12 (mp-767459) | 0.7241 | 2.323 | 5 |
Nd4AlSi5(NO)7 (mp-677612) | 0.6728 | 0.483 | 5 |
Na3Mg4CrSi8(O11F)2 (mp-743787) | 0.6746 | 0.738 | 6 |
KAl2NiP3(H2O7)2 (mp-744988) | 0.7159 | 0.100 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Zn P W_pv O |
Final Energy/Atom-6.9752 eV |
Corrected Energy-323.3727 eV
-323.3727 eV = -279.0071 eV (uncorrected energy) - 26.1060 eV (MP Advanced Correction) - 18.2595 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)