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-3.036 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.316 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. |
Density4.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTa2O5 |
Band Gap3.212 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 169.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 94.1 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 174.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 244.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 195.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 150.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 169.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 319.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 116.5 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 282.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 176.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 112.9 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 249.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 207.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 150.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 319.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 244.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 338.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 263.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 117.9 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 282.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 225.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 357.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 319.8 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 116.5 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 319.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 319.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 319.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 319.8 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 232.9 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 261.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 301.0 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 249.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 150.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 319.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 112.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 326.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 291.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 225.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 188.1 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 174.7 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 291.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 131.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 263.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 94.1 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 174.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 75.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 244.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 282.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 282.2 |
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 |
---|---|---|---|
V3(OF)4 (mp-764325) | 0.6974 | 0.101 | 3 |
SbSe9Cl7 (mp-504937) | 0.6963 | 0.006 | 3 |
As2S2F3 (mp-27717) | 0.6508 | 0.070 | 3 |
V(WO4)2 (mvc-688) | 0.6846 | 0.142 | 3 |
Ni(WO4)2 (mvc-700) | 0.7020 | 0.242 | 3 |
MgH2(SO4)2 (mp-690765) | 0.7382 | 0.622 | 4 |
SbAs3(Se2F3)2 (mp-557606) | 0.7480 | 0.063 | 4 |
AsS7IF6 (mp-637112) | 0.7047 | 0.000 | 4 |
SbAs3(S2F3)2 (mp-560107) | 0.6856 | 0.046 | 4 |
Mn2F7 (mp-765941) | 0.5511 | 0.033 | 2 |
LiAsH6(OF2)3 (mp-556562) | 0.7030 | 0.014 | 5 |
FeH12Pt(ClO)6 (mp-605175) | 0.7313 | 0.000 | 5 |
Explore more synthesis descriptions for materials of composition Ta2O5.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv O |
Final Energy/Atom-9.4566 eV |
Corrected Energy-69.7074 eV
-69.7074 eV = -66.1959 eV (uncorrected energy) - 3.5114 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)