material
Na2Li2FeO4
ID:
mp-25323
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-1.662 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.193 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. |
Density2.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2FeO3 + Na3FeO3 + Na2O2 + Li5FeO4 |
Band Gap0.254 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/c [14] |
Hall-P 2ybc |
Point Group2/m |
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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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> | <0 0 1> | 272.0 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 170.9 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 263.4 |
| GaN (mp-804) | <1 0 0> | <1 0 1> | 254.5 |
| GaN (mp-804) | <1 1 0> | <1 0 -1> | 263.4 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 131.7 |
| DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 319.9 |
| DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 228.5 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 65.9 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 65.9 |
| ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 319.9 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 329.3 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 65.9 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 213.3 |
| AlN (mp-661) | <1 1 1> | <1 0 1> | 254.5 |
| CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 152.4 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 228.5 |
| KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 228.5 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 319.9 |
| GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 65.9 |
| GaAs (mp-2534) | <1 1 0> | <0 1 0> | 319.9 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 319.9 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 152.4 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 152.4 |
| GaSe (mp-1943) | <1 0 0> | <1 1 0> | 201.5 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 256.4 |
| CdS (mp-672) | <1 1 1> | <1 1 -1> | 254.2 |
| LiF (mp-1138) | <1 0 0> | <1 0 -1> | 65.9 |
| LiF (mp-1138) | <1 1 0> | <1 0 -1> | 329.3 |
| LiF (mp-1138) | <1 1 1> | <0 1 1> | 228.5 |
| BN (mp-984) | <0 0 1> | <0 1 1> | 76.2 |
| BN (mp-984) | <1 0 0> | <1 0 -1> | 197.6 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 159.9 |
| BN (mp-984) | <1 1 1> | <0 1 0> | 106.6 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 266.6 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 170.9 |
| Al (mp-134) | <1 0 0> | <1 0 -1> | 65.9 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 263.4 |
| YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 266.6 |
| YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 254.5 |
| TePb (mp-19717) | <1 0 0> | <0 1 0> | 213.3 |
| TePb (mp-19717) | <1 1 0> | <0 1 1> | 304.7 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 254.5 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 106.6 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 -1> | 131.7 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 272.0 |
| Ag (mp-124) | <1 1 0> | <1 0 -1> | 197.6 |
| TeO2 (mp-2125) | <1 1 0> | <1 0 -1> | 197.6 |
| SiC (mp-7631) | <1 0 0> | <0 1 0> | 319.9 |
| SiC (mp-7631) | <1 1 0> | <1 0 1> | 254.5 |
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 |
|---|---|---|---|
| K2Cd3Te4 (mp-18531) | 0.4714 | 0.000 | 3 |
| Na2Zn2O3 (mp-554845) | 0.4552 | 0.000 | 3 |
| Na2Zn2Se3 (mp-1024051) | 0.4076 | 0.046 | 3 |
| Sr3(GaN2)2 (mp-16945) | 0.4018 | 0.000 | 3 |
| Na2Zn2S3 (mp-1094106) | 0.4217 | 0.041 | 3 |
| Na2Li2CoO4 (mp-763254) | 0.3472 | 0.081 | 4 |
| Sr2Li2NiO4 (mp-769674) | 0.5795 | 0.091 | 4 |
| K2CuSbS3 (mp-554343) | 0.5773 | 0.002 | 4 |
| CsK4TlO4 (mp-562074) | 0.5702 | 0.000 | 4 |
| Na8Li9(FeO4)4 (mp-771278) | 0.5774 | 0.034 | 4 |
| Re2P5 (mp-27736) | 0.5041 | 0.000 | 2 |
| In4Te3 (mp-617281) | 0.6223 | 0.000 | 2 |
| LiP5 (mp-32760) | 0.5608 | 0.099 | 2 |
| MgSi2 (mp-1073539) | 0.6418 | 0.182 | 2 |
| FeS2 (mp-850009) | 0.6486 | 0.503 | 2 |
| Li4NbTe2WO12 (mp-763988) | 0.6832 | 0.075 | 5 |
| Li4Nb2Fe3Te3O16 (mp-765556) | 0.6594 | 0.260 | 5 |
| Sr2AlCu2NiO7 (mvc-864) | 0.6965 | 0.141 | 5 |
| Li4MnV2WO12 (mp-773239) | 0.7005 | 0.088 | 5 |
| Si (mp-676011) | 0.7066 | 0.445 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Na_pv Li_sv Fe_pv O |
Final Energy/Atom-4.9021 eV |
Corrected Energy-198.6429 eV
-198.6429 eV = -176.4743 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.9320 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)