material
Li4Mn3V3(NiO8)2
ID:
mp-775398
DOI:
10.17188/1303118
Final Magnetic Moment8.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-2.056 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.085 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. |
Density4.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn2V2O7 + Mn2O3 + Li3VO4 + Li2Mn3NiO8 + V2Ni3O8 |
Band Gap0.939 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
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
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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) | <1 0 0> | <1 0 0> | 279.3 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 162.6 |
| GaAs (mp-2534) | <1 0 0> | <1 0 1> | 162.6 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 235.8 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 117.9 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 223.4 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 176.8 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 223.4 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 235.8 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 55.9 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 162.6 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 235.8 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 294.7 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 117.9 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 55.9 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 167.6 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 117.9 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 58.9 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 279.3 |
| YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 195.5 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 176.8 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 167.6 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 58.9 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 117.9 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 176.8 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 279.3 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 235.8 |
| LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 293.2 |
| LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 293.2 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 294.7 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 117.9 |
| Al (mp-134) | <1 1 1> | <1 0 0> | 55.9 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 254.3 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 176.8 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 335.1 |
| CdTe (mp-406) | <1 1 0> | <0 1 0> | 195.5 |
| TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 162.6 |
| TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 279.3 |
| TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 235.8 |
| LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 293.2 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 176.8 |
| MgO (mp-1265) | <1 1 0> | <0 1 1> | 228.3 |
| TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 335.1 |
| WS2 (mp-224) | <1 0 0> | <1 0 0> | 279.3 |
| WS2 (mp-224) | <1 0 1> | <1 0 0> | 279.3 |
| C (mp-48) | <0 0 1> | <1 0 0> | 167.6 |
| C (mp-48) | <1 1 0> | <1 0 0> | 223.4 |
| WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 176.8 |
| WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 176.8 |
| C (mp-66) | <1 0 0> | <1 0 1> | 243.9 |
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 |
|---|---|---|---|
| Li5Mn7O16 (mp-698582) | 0.2407 | 0.000 | 3 |
| LiMn2O4 (mp-771583) | 0.2326 | 0.023 | 3 |
| Li(FeO2)2 (mp-771571) | 0.2152 | 0.102 | 3 |
| Li(NiO2)2 (mp-771429) | 0.2393 | 0.057 | 3 |
| CaCr2O4 (mvc-10159) | 0.2368 | 0.113 | 3 |
| Li4Ti3Fe5O16 (mp-771498) | 0.1819 | 0.144 | 4 |
| Li4Mn3Fe5O16 (mp-772388) | 0.1772 | 0.077 | 4 |
| Li4Co3Ni5O16 (mp-772319) | 0.1099 | 0.032 | 4 |
| Li4Fe3Ni5O16 (mp-773324) | 0.1556 | 0.089 | 4 |
| Li4Mn5Co3O16 (mp-771231) | 0.1779 | 0.043 | 4 |
| Si3N4 (mp-641539) | 0.3210 | 0.287 | 2 |
| Ge3N4 (mp-641541) | 0.2967 | 0.207 | 2 |
| Fe3O4 (mp-542433) | 0.3512 | 0.055 | 2 |
| Fe3O4 (mp-650112) | 0.3449 | 0.041 | 2 |
| Fe3O4 (mp-715811) | 0.3611 | 0.018 | 2 |
| Li4Mn3Fe3(NiO8)2 (mp-769561) | 0.1153 | 0.065 | 5 |
| Li4Mn3Co3(NiO8)2 (mp-762156) | 0.1020 | 0.036 | 5 |
| Li4Mn3Cr3(NiO8)2 (mp-761445) | 0.1178 | 0.051 | 5 |
| Li4Ti3Mn3(CoO8)2 (mp-770518) | 0.0811 | 0.061 | 5 |
| Li4Cr3Co3(NiO8)2 (mp-763597) | 0.1191 | 0.066 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV Ni: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv V_pv Ni_pv O |
Final Energy/Atom-6.6005 eV |
Corrected Energy-210.4674 eV
-210.4674 eV = -184.8142 eV (uncorrected energy) - 14.4166 eV (MP Advanced Correction) - 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)