material
Li2Mn5(CuO6)2
ID:
mp-849474
DOI:
10.17188/1308281
Final Magnetic Moment17.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.749 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density4.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi9Mn20O40 + Mn(Cu3O4)2 + MnO2 |
Band Gap0.062 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 141.3 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 235.5 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 155.3 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 188.4 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 207.0 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 207.0 |
| GaAs (mp-2534) | <1 0 0> | <1 1 1> | 230.7 |
| BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 274.3 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 310.6 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 188.4 |
| GaN (mp-804) | <1 1 0> | <0 1 0> | 207.0 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 47.1 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 103.1 |
| InAs (mp-20305) | <1 1 0> | <1 0 -1> | 274.3 |
| ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 230.7 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 206.2 |
| CdS (mp-672) | <1 1 0> | <1 1 0> | 99.8 |
| CdS (mp-672) | <1 1 1> | <0 1 1> | 209.9 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 258.8 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 274.3 |
| GaSe (mp-1943) | <1 0 0> | <1 0 1> | 206.2 |
| BN (mp-984) | <0 0 1> | <0 1 1> | 279.9 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 329.7 |
| BN (mp-984) | <1 1 0> | <1 0 -1> | 274.3 |
| BN (mp-984) | <1 1 1> | <1 0 -1> | 274.3 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 310.6 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 310.6 |
| AlN (mp-661) | <1 1 1> | <0 1 1> | 140.0 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 235.5 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 274.3 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 207.0 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 188.4 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 94.2 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 299.3 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 170.6 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 206.2 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 235.5 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 235.5 |
| CdS (mp-672) | <1 0 1> | <1 1 1> | 230.7 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 258.8 |
| Te2W (mp-22693) | <0 1 1> | <0 0 1> | 235.5 |
| YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 209.9 |
| YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 258.8 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 209.9 |
| Ag (mp-124) | <1 1 1> | <0 1 1> | 279.9 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 141.3 |
| MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 207.0 |
| MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 235.5 |
| MoS2 (mp-1434) | <1 1 1> | <0 0 1> | 235.5 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 207.0 |
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 |
|---|---|---|---|
| Li6(NiO2)13 (mp-768104) | 0.3864 | 0.051 | 3 |
| LiMn2O4 (mp-762459) | 0.2754 | 0.056 | 3 |
| Li5Mn5O12 (mp-762417) | 0.3934 | 0.771 | 3 |
| Li2Mn7O12 (mp-763611) | 0.2292 | 0.055 | 3 |
| Li4Co5O12 (mp-868342) | 0.3672 | 0.118 | 3 |
| Li2Ti2Mn5O12 (mp-762569) | 0.2870 | 0.091 | 4 |
| Li2Mn5(FeO6)2 (mp-762813) | 0.2487 | 0.385 | 4 |
| Li2TiMn3O8 (mp-762614) | 0.3302 | 0.072 | 4 |
| LiAlVO4 (mp-769572) | 0.3356 | 0.090 | 4 |
| Li6Mg(Ni6O13)2 (mp-762905) | 0.3222 | 0.063 | 4 |
| Cr3N4 (mp-1014365) | 0.6157 | 0.268 | 2 |
| Fe3O4 (mp-715614) | 0.4891 | 0.468 | 2 |
| Fe3O4 (mp-612405) | 0.5793 | 0.876 | 2 |
| Cr3O4 (mp-772696) | 0.5682 | 0.082 | 2 |
| Ni3O4 (mp-656887) | 0.6301 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Cu_pv O |
Final Energy/Atom-6.5283 eV |
Corrected Energy-307.8520 eV
-307.8520 eV = -274.1885 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 16.8085 eV (MP Advanced 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)