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-2.943 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.409 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. |
Density8.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTa2O5 |
Band Gap2.521 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 282.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 212.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 121.4 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 179.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 161.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 121.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 218.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 191.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 255.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 344.9 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 313.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 268.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 273.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 268.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 242.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 222.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 268.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 273.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 268.3 |
YVO4 (mp-19133) | <1 1 1> | <1 0 -1> | 254.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 191.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 159.9 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 273.2 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 214.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 287.8 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 286.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 222.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 261.9 |
Te2Mo (mp-602) | <1 1 0> | <1 0 -1> | 95.3 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 349.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 151.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 94.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 250.9 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 313.5 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 156.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 121.4 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 214.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 186.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 268.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 218.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 242.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 312.5 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 214.6 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 286.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 305.5 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 273.2 |
GaSe (mp-1943) | <1 0 1> | <1 0 1> | 214.6 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 286.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 218.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 222.4 |
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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-9.3633 eV |
Corrected Energy-69.0548 eV
-69.0548 eV = -65.5434 eV (uncorrected energy) - 3.5114 eV (MP Anion Correction)
|
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)