material

TaO3

ID:

mp-1001011

DOI:

10.17188/1271385


Material Details

Final Magnetic Moment
4.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Ferri
Formation Energy / Atom
-2.802 eV

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

Energy Above Hull / Atom
0.134 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
6.13 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

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]
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:
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
5.90
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
7
U Values
--
Pseudopotentials
VASP PAW: Ta_pv O
Final Energy/Atom
-8.9402 eV
Corrected Energy
-151.4704 eV
-151.4704 eV = -143.0429 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by
User remarks:
  • MP user submission

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)