material

TaO3
ID:

mp-1001011
DOI:

10.17188/1271385

Tags: Substituion

Material Details

Final Magnetic Moment
0.034 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
-2.786 eV

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

Energy Above Hull / Atom
0.147 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
6.15 g/cm3

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

Decomposes To
Ta2O5 + O2
Band Gap
0.000 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
Im3 [204]
Hall
-I 2 2 3
Point Group
m3
Crystal System
cubic
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%)

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]
Au (mp-81) <1 0 0> <1 0 0> 0.001 313.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.040 250.8
Ag (mp-124) <1 0 0> <1 0 0> 0.045 313.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.050 88.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.068 313.5
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.069 108.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.075 62.7
Mg (mp-153) <1 0 0> <1 0 0> 0.110 250.8
WS2 (mp-224) <1 1 0> <1 0 0> 0.111 313.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.135 313.5
CdS (mp-672) <0 0 1> <1 1 1> 0.142 108.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.151 62.7
Ag (mp-124) <1 1 0> <1 1 0> 0.156 266.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.174 250.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.177 62.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.206 313.5
CsI (mp-614603) <1 1 1> <1 1 1> 0.210 108.6
ZnO (mp-2133) <0 0 1> <1 0 0> 0.217 188.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.225 88.7
BN (mp-984) <0 0 1> <1 0 0> 0.239 313.5
WS2 (mp-224) <1 1 1> <1 0 0> 0.250 313.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.269 62.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.274 313.5
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.276 188.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.286 62.7
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.303 266.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.303 266.0
Mg (mp-153) <0 0 1> <1 0 0> 0.307 313.5
Au (mp-81) <1 1 0> <1 1 0> 0.317 266.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.374 313.5
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.375 266.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.378 313.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.411 250.8
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.427 313.5
WS2 (mp-224) <0 0 1> <1 0 0> 0.429 313.5
InP (mp-20351) <1 0 0> <1 0 0> 0.429 313.5
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.450 88.7
CdS (mp-672) <1 0 0> <1 0 0> 0.467 313.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.472 177.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.572 313.5
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.576 88.7
GaN (mp-804) <1 0 0> <1 0 0> 0.581 250.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.584 62.7
TiO2 (mp-390) <0 0 1> <1 1 1> 0.607 217.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.694 313.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.697 62.7
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.703 313.5
C (mp-48) <1 0 0> <1 0 0> 0.703 250.8
C (mp-48) <1 1 0> <1 1 0> 0.743 266.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.749 62.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
449 57 57 0 0 0
57 449 57 0 0 0
57 57 449 0 0 0
0 0 0 29 0 0
0 0 0 0 29 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
2.3 -0.3 -0.3 0 0 0
-0.3 2.3 -0.3 0 0 0
-0.3 -0.3 2.3 0 0 0
0 0 0 34.6 0 0
0 0 0 0 34.6 0
0 0 0 0 0 34.6
Shear Modulus GV
96 GPa
Bulk Modulus KV
188 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
188 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
188 GPa
Elastic Anisotropy
5.89
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MgZrF6 (mp-1025460) 0.0980 0.000 3
ZrFeF6 (mp-608332) 0.1000 0.276 3
ZrTiF6 (mp-16548) 0.0980 0.019 3
TaO2F (mp-33997) 0.0920 0.086 3
HfTiF6 (mp-37737) 0.0977 0.180 3
CoAg3(CN)6 (mp-6573) 0.6401 0.236 4
ErCo(CN)6 (mp-6185) 0.7262 0.034 4
CdPd(CN)6 (mp-606650) 0.5854 0.368 4
FeAg3(CN)6 (mp-568663) 0.6592 0.307 4
CrO3 (mvc-11548) 0.1015 0.400 2
ReO3 (mp-20741) 0.0441 0.002 2
TiF3 (mp-555601) 0.1001 0.000 2
TiF3 (mp-246) 0.0753 0.000 2
ReO3 (mp-190) 0.0412 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ta_pv O
Final Energy/Atom
-8.9349 eV
Corrected Energy
-151.2018 eV
Uncorrected energy = -142.9578 eV Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV Corrected energy = -151.2018 eV

Detailed input parameters and outputs for all calculations

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User remarks:
  • Substituion

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)