material
Li5TaO5
ID:
mp-755013
DOI:
10.17188/1289732
Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-2.667 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.714 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Band Structure
Density of States
sign indicates spin ↑ ↓
Vibrational Properties
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <0 1 0> | 110.0 |
| AlN (mp-661) | <1 1 0> | <1 0 -1> | 353.1 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 329.9 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 219.9 |
| CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 271.6 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 94.8 |
| GaN (mp-804) | <1 1 1> | <0 1 1> | 271.6 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 274.9 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 213.3 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 94.8 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 260.8 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 47.4 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 165.9 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 189.6 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 213.3 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 159.3 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 284.5 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 47.4 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 117.7 |
| CdS (mp-672) | <1 0 0> | <1 0 -1> | 274.6 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 260.8 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 118.5 |
| Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 67.5 |
| Te2W (mp-22693) | <1 0 1> | <1 0 -1> | 196.1 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 274.6 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 262.5 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 213.3 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 284.5 |
| Te2Mo (mp-602) | <1 1 0> | <1 0 -1> | 196.1 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 71.1 |
| Ag (mp-124) | <1 1 0> | <1 0 1> | 315.0 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 118.5 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 329.9 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 189.6 |
| BN (mp-984) | <0 0 1> | <1 0 1> | 262.5 |
| BN (mp-984) | <1 0 0> | <0 1 0> | 219.9 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 274.9 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 199.1 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 199.1 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 331.9 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 210.0 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 165.9 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 179.6 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 159.3 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 47.4 |
| GaAs (mp-2534) | <1 1 1> | <1 0 0> | 284.5 |
| GaN (mp-804) | <0 0 1> | <1 0 -1> | 313.8 |
| GaN (mp-804) | <1 0 0> | <1 0 -1> | 156.9 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 179.6 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 278.7 |
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 |
|---|---|---|---|
| Li2MnNi3O8 (mp-762610) | 0.4887 | 0.057 | 4 |
| Li5NiO3F2 (mp-764683) | 0.4668 | 0.090 | 4 |
| Li3Mn2OF5 (mp-767181) | 0.4261 | 0.098 | 4 |
| Li4Co3(NiO4)3 (mp-778575) | 0.4924 | 0.017 | 4 |
| Li2Mn2CoO6 (mp-779065) | 0.4786 | 0.050 | 4 |
| Zr3S4 (mp-684749) | 0.5830 | 0.000 | 2 |
| Nb16N13 (mp-32913) | 0.5714 | 0.103 | 2 |
| Ti11O14 (mp-759754) | 0.5760 | 0.046 | 2 |
| Fe13O15 (mp-767312) | 0.4990 | 0.184 | 2 |
| Fe3O4 (mp-715614) | 0.5992 | 0.251 | 2 |
| Li5BiO5 (mp-29365) | 0.3910 | 0.000 | 3 |
| Li5SbO5 (mp-29364) | 0.1489 | 0.000 | 3 |
| Na5BiO5 (mp-760400) | 0.4252 | 0.000 | 3 |
| Li5MnO5 (mp-770101) | 0.2683 | 0.062 | 3 |
| Li5NbO5 (mp-770649) | 0.0732 | 0.009 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ta_pv O |
Final Energy/Atom-6.5359 eV |
Corrected Energy-75.4065 eV
-75.4065 eV = -71.8950 eV (uncorrected energy) - 3.5114 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)