material

Ta2O5
ID:

mp-1539317

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-3.352 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
7.40 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
2.290 eV

In 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.

Space Group

Hermann Mauguin
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

Elasticity

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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Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
6.40 0.00 -0.00
0.00 4.74 -0.00
-0.00 -0.00 4.70
Dielectric Tensor εij (total)
78.03 0.00 -0.00
0.00 30.85 -0.00
-0.00 -0.00 46.49
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
5.28
Polycrystalline dielectric constant εpoly
(total)
51.79
Refractive Index n
2.30
Potentially ferroelectric?
Unknown

Synthesis Descriptions

10.1002/cnma.201600033
Herein, we demonstrate the preparation of crystalline and mesoporous Ta2O5 and NaTaO3 through nanocasting by using activated carbon (AC) as a hard template. The samples are referred to as AC-Ta2O5 and [...]
10.1016/j.apsusc.2013.08.115
TiO2, Ta2O5 films closing to the stoichiometric ratios were prepared by DIBS. [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Ta2O5.

Text computed by synthesisproject.org.

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ta_pv O
Final Energy/Atom
-9.7724 eV
Corrected Energy
-143.6833 eV
Uncorrected energy = -136.8133 eV Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV Corrected energy = -143.6833 eV

Detailed input parameters and outputs for all calculations

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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)