material
Na5LiN2
ID:
mp-568700
DOI:
10.17188/1274650
Final Magnetic Moment0.001 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 / Atom0.293 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.478 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. |
Density2.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3N + NaN3 + Na |
Band Gap0.841 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 [5] |
HallC 2y |
Point Group2 |
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] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 196.9 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 304.8 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 38.1 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 54.1 |
| BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 65.6 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 185.7 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 187.3 |
| GaN (mp-804) | <1 0 1> | <0 1 1> | 211.0 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 324.7 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 148.5 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 65.6 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 297.1 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 328.2 |
| SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 259.9 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 337.2 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 337.2 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 222.8 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 304.8 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 37.5 |
| InAs (mp-20305) | <1 1 0> | <1 0 1> | 54.1 |
| InAs (mp-20305) | <1 1 1> | <1 1 1> | 65.6 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 304.8 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 149.9 |
| KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 196.9 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 185.7 |
| CdS (mp-672) | <1 0 0> | <0 1 1> | 316.5 |
| CdS (mp-672) | <1 0 1> | <0 1 0> | 259.9 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 149.9 |
| LiF (mp-1138) | <1 1 0> | <1 0 1> | 216.5 |
| LiF (mp-1138) | <1 1 1> | <1 1 1> | 196.9 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 108.2 |
| Te2W (mp-22693) | <0 1 0> | <1 1 1> | 262.5 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 187.3 |
| Te2W (mp-22693) | <1 0 1> | <1 0 0> | 190.5 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 224.8 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 187.3 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 337.2 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 112.4 |
| Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 262.5 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 187.3 |
| Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 187.3 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 152.4 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 74.9 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 187.3 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 259.9 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 259.9 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 111.4 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 342.9 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 297.1 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 148.5 |
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 |
|---|---|---|---|
| RbMg6Mo (mp-1100163) | 0.5473 | 0.523 | 3 |
| RbMg6Ti (mp-1099315) | 0.6113 | 0.409 | 3 |
| CsMg6V (mp-1098079) | 0.5718 | 0.614 | 3 |
| Mg3Cu (mp-978279) | 0.5884 | 0.082 | 2 |
| Tl7Sb2 (mp-621624) | 0.6075 | 0.000 | 2 |
| Nd3Au4 (mp-12788) | 0.6005 | 0.000 | 2 |
| Th3Au4 (mp-865377) | 0.5674 | 0.000 | 2 |
| Mg4Si3 (mp-1074538) | 0.6025 | 0.158 | 2 |
| Rb (mp-656615) | 0.6857 | 0.023 | 1 |
| Rb (mp-640416) | 0.7319 | 0.057 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Li_sv N |
Final Energy/Atom-2.7557 eV |
Corrected Energy-22.0454 eV
-22.0454 eV = -22.0454 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 92315
Submitted by
User remarks:
- Lithium pentasodium nitride
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)