material
BaTa6O16
ID:
mp-769349
DOI:
10.17188/1298725
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-3.391 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density7.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTa2O5 + BaTa2O6 |
Band Gap2.277 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 MauguinAmm2 [38] |
HallA 2 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
Electronic Structure
Band Structure and Density of States
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <1 1 0> | 169.6 |
| AlN (mp-661) | <1 0 0> | <0 1 1> | 217.0 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 179.3 |
| AlN (mp-661) | <1 1 0> | <0 1 1> | 289.4 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 285.3 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 326.1 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 169.6 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 169.6 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 285.3 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 203.8 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 285.3 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 285.3 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 169.6 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 158.7 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 144.7 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 179.3 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 203.8 |
| CdS (mp-672) | <1 0 1> | <0 1 0> | 239.1 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 203.8 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 158.7 |
| Te2W (mp-22693) | <1 0 0> | <0 1 1> | 289.4 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 203.8 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 163.0 |
| Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 289.4 |
| Te2Mo (mp-602) | <1 1 1> | <0 1 1> | 289.4 |
| Ag (mp-124) | <1 1 0> | <0 1 0> | 298.9 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 122.3 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 119.6 |
| GaSe (mp-1943) | <0 0 1> | <0 1 0> | 179.3 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 203.8 |
| GaSe (mp-1943) | <1 0 1> | <0 0 1> | 285.3 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 203.8 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 285.3 |
| BN (mp-984) | <1 1 0> | <0 1 0> | 239.1 |
| BN (mp-984) | <1 1 1> | <0 1 0> | 239.1 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 285.3 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 203.8 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 285.3 |
| MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 285.3 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 285.3 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 203.8 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 298.9 |
| TeO2 (mp-2125) | <1 1 0> | <0 1 1> | 289.4 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 285.3 |
| SiC (mp-7631) | <1 0 0> | <0 1 0> | 239.1 |
| SiC (mp-7631) | <1 0 1> | <0 1 0> | 239.1 |
| SiC (mp-7631) | <1 1 0> | <0 1 0> | 239.1 |
| SiC (mp-7631) | <1 1 1> | <0 1 0> | 239.1 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 285.3 |
| LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 285.3 |
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Na3(W3O8)4 (mp-780475) | 0.6917 | 0.031 | 3 |
| LaTa3O9 (mp-5308) | 0.7406 | 0.012 | 3 |
| Ta2WO8 (mp-773933) | 0.5741 | 0.003 | 3 |
| Nb6CdO16 (mp-773090) | 0.7386 | 0.049 | 3 |
| SrNb6O16 (mp-14482) | 0.3951 | 0.025 | 3 |
| NaNb6O15F (mp-8084) | 0.4544 | 0.058 | 4 |
| W18O49 (mp-19529) | 0.6577 | 0.000 | 2 |
| W8O21 (mp-579377) | 0.5621 | 0.000 | 2 |
| W18O49 (mp-567091) | 0.6587 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ta_pv O |
Final Energy/Atom-9.5210 eV |
Corrected Energy-230.2190 eV
-230.2190 eV = -218.9824 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
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)