material
Li13Ni9O22
ID:
mp-769473
DOI:
10.17188/1298800
Final Magnetic Moment4.984 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.468 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density4.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiO2 + Li2NiO3 |
Band Gap0.000 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 319.4 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 185.4 |
| AlN (mp-661) | <1 0 0> | <1 0 -1> | 63.9 |
| AlN (mp-661) | <1 0 1> | <1 -1 1> | 252.6 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 310.7 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 319.3 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 116.5 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 194.2 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 349.5 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 308.9 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 155.4 |
| DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 159.0 |
| GaN (mp-804) | <0 0 1> | <1 -1 1> | 252.6 |
| GaN (mp-804) | <1 0 0> | <0 1 1> | 238.5 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 207.1 |
| GaN (mp-804) | <1 1 0> | <1 -1 -1> | 233.6 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 255.4 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 116.5 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 319.3 |
| DyScO3 (mp-31120) | <1 0 1> | <1 -1 0> | 284.8 |
| InAs (mp-20305) | <1 0 0> | <1 1 -1> | 295.9 |
| InAs (mp-20305) | <1 1 0> | <1 0 -1> | 319.4 |
| CdS (mp-672) | <0 0 1> | <1 -1 1> | 168.4 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 308.9 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 319.3 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 319.3 |
| KTaO3 (mp-3614) | <1 1 1> | <1 -1 -1> | 311.5 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 310.7 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 155.4 |
| CdS (mp-672) | <1 1 1> | <1 0 1> | 252.6 |
| LiF (mp-1138) | <1 1 1> | <1 -1 -1> | 311.5 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 319.3 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 271.9 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 233.0 |
| TePb (mp-19717) | <1 0 0> | <1 0 -1> | 127.7 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 116.5 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 194.2 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 155.4 |
| Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 319.4 |
| Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 194.2 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 155.4 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 308.9 |
| Ag (mp-124) | <1 1 0> | <0 1 -1> | 197.5 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 271.9 |
| GaSe (mp-1943) | <0 0 1> | <1 0 1> | 252.6 |
| GaSe (mp-1943) | <1 0 0> | <1 1 -1> | 197.3 |
| GaSe (mp-1943) | <1 0 1> | <0 0 1> | 271.9 |
| BN (mp-984) | <1 0 0> | <1 -1 0> | 284.8 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 310.7 |
| BN (mp-984) | <1 1 1> | <0 1 0> | 247.1 |
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 |
|---|---|---|---|
| Li4Ni5O9 (mp-767950) | 0.1367 | 0.051 | 3 |
| Li21Mo11O32 (mp-698569) | 0.1387 | 0.021 | 3 |
| Li19Ni23O42 (mp-698842) | 0.1352 | 0.000 | 3 |
| Li7Ni5O12 (mp-761436) | 0.1277 | 0.022 | 3 |
| Li17Ni11O28 (mp-761525) | 0.0900 | 0.006 | 3 |
| Li5Co5(NiO6)2 (mp-766793) | 0.1247 | 0.257 | 4 |
| Li5Cr2Co3O10 (mp-775237) | 0.1339 | 0.092 | 4 |
| Li5Mn2Co3O10 (mp-861490) | 0.1318 | 0.065 | 4 |
| Li5Fe2Co5O12 (mp-766146) | 0.1201 | 0.096 | 4 |
| Li8MnNi7O16 (mp-764083) | 0.1230 | 0.010 | 4 |
| Te2Au (mp-1662) | 0.3636 | 0.018 | 2 |
| NaTe3 (mp-28478) | 0.3741 | 0.000 | 2 |
| LiTe3 (mp-27466) | 0.3409 | 0.009 | 2 |
| Sn4As3 (mp-12531) | 0.4431 | 0.000 | 2 |
| Te2Au (mp-567525) | 0.3789 | 0.018 | 2 |
| Na6MnNi3(SbO6)2 (mp-1094109) | 0.3719 | 0.005 | 5 |
| Hg (mp-982872) | 0.6689 | 0.020 | 1 |
| Sb (mp-632286) | 0.5299 | 0.059 | 1 |
| Bi (mp-23152) | 0.6705 | 0.000 | 1 |
| Te (mp-570459) | 0.5140 | 0.044 | 1 |
| Te (mp-105) | 0.5865 | 0.047 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv O |
Final Energy/Atom-4.8941 eV |
Corrected Energy-250.2667 eV
-250.2667 eV = -215.3403 eV (uncorrected energy) - 19.4760 eV (MP Advanced Correction) - 15.4504 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)