material

Ta2O5

ID:

mp-10390

DOI:

10.17188/1187085


Tags: Ditantalum pentaoxide - B

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
Unknown
Formation Energy / Atom
-3.348 eV

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

Energy Above Hull / Atom
0.008 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
8.43 g/cm3

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

Decomposes To
Ta2O5
Band Gap
1.227 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
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.000 303.6
ZnO (mp-2133) <1 0 1> <0 0 1> 0.001 297.1
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.008 138.0
Al (mp-134) <1 1 1> <1 0 -1> 0.011 254.1
KTaO3 (mp-3614) <1 1 1> <1 0 -1> 0.017 254.1
C (mp-48) <0 0 1> <1 0 -1> 0.021 63.5
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.021 220.8
ZnO (mp-2133) <0 0 1> <1 0 -1> 0.023 254.1
Mg (mp-153) <1 0 0> <1 1 -1> 0.032 284.9
ZrO2 (mp-2858) <1 1 1> <0 1 1> 0.034 102.5
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.046 222.8
Ni (mp-23) <1 1 0> <1 0 0> 0.050 138.0
AlN (mp-661) <0 0 1> <1 0 0> 0.065 110.4
Ag (mp-124) <1 1 1> <1 0 0> 0.072 358.8
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.078 220.8
Cu (mp-30) <1 0 0> <0 0 1> 0.085 222.8
C (mp-48) <1 0 0> <1 0 -1> 0.085 190.6
PbS (mp-21276) <1 1 1> <1 0 0> 0.086 248.4
ZnO (mp-2133) <1 1 1> <1 0 0> 0.087 220.8
Ni (mp-23) <1 0 0> <0 0 1> 0.094 74.3
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.100 138.0
SiC (mp-11714) <1 0 1> <1 0 0> 0.103 193.2
LiGaO2 (mp-5854) <1 1 0> <1 0 -1> 0.106 190.6
Au (mp-81) <1 1 1> <1 0 0> 0.110 358.8
InP (mp-20351) <1 1 1> <1 0 0> 0.121 248.4
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.124 148.6
CdS (mp-672) <1 0 0> <1 1 0> 0.126 227.4
C (mp-48) <1 0 1> <1 0 0> 0.127 303.6
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.127 151.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.130 222.8
Cu (mp-30) <1 1 1> <1 0 0> 0.137 358.8
InSb (mp-20012) <1 0 0> <0 0 1> 0.146 222.8
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.147 205.0
LiTaO3 (mp-3666) <1 0 1> <1 1 1> 0.147 232.4
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.149 220.8
Ag (mp-124) <1 0 0> <0 0 1> 0.149 222.8
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.149 303.2
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.149 55.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.160 222.8
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.162 220.8
LiF (mp-1138) <1 1 0> <1 0 0> 0.177 358.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.177 193.2
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.179 193.2
GaN (mp-804) <1 1 1> <0 1 0> 0.183 211.8
LiNbO3 (mp-3731) <1 0 1> <1 1 1> 0.186 232.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.203 193.2
Mg (mp-153) <0 0 1> <1 0 0> 0.208 193.2
SiC (mp-11714) <1 0 0> <1 0 0> 0.210 248.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.216 193.2
WS2 (mp-224) <0 0 1> <1 0 0> 0.216 193.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
272 77 86 0 -39 0
77 208 98 0 -22 0
86 98 228 0 -25 0
0 0 0 120 0 -7
-39 -22 -25 0 55 0
0 0 0 -7 0 55
Compliance Tensor Sij (10-12Pa-1)
4.6 -0.9 -1.1 0 2.4 0
-0.9 6.3 -2.3 0 0.9 0
-1.1 -2.3 5.9 0 0.9 0
0 0 0 8.4 0 1
2.4 0.9 0.9 0 20.5 0
0 0 0 1 0 18.5
Shear Modulus GV
76 GPa
Bulk Modulus KV
137 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
121 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
129 GPa
Elastic Anisotropy
0.85
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: O Ta_pv
Final Energy/Atom
-9.7584 eV
Corrected Energy
-143.6407 eV
-143.6407 eV = -136.6178 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 280396

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)