material
NaCe4I7N2
ID:
mp-646565
DOI:
10.17188/1280636
Final Magnetic Moment3.500 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-1.491 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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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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 |
|---|---|---|---|
| Ba3(BrO)2 (mp-779533) | 0.6755 | 0.047 | 3 |
| NbAg7S6 (mp-3926) | 0.6190 | 0.032 | 3 |
| Ba3(ClO)2 (mp-756978) | 0.6793 | 0.074 | 3 |
| K2Cd2Te3 (mp-571637) | 0.5981 | 0.000 | 3 |
| Pb13(Br3O5)2 (mp-622491) | 0.6785 | 0.000 | 3 |
| NaLa4I7N2 (mp-569580) | 0.1187 | 0.000 | 4 |
| NaNd4I7N2 (mp-568759) | 0.1968 | 0.000 | 4 |
| NaPr4I7N2 (mp-570548) | 0.1937 | 0.000 | 4 |
| RbHgSbSe3 (mp-6300) | 0.6291 | 0.000 | 4 |
| La5S4NO2 (mp-1019896) | 0.6972 | 0.004 | 4 |
| MgSi2 (mp-1073539) | 0.7382 | 0.182 | 2 |
| Mg5Si9 (mp-1075761) | 0.7295 | 0.197 | 2 |
| Na2Pr4Br9NO (mp-684783) | 0.7292 | 0.000 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ce I N |
Final Energy/Atom-5.1775 eV |
Corrected Energy-303.4390 eV
Uncorrected energy = -289.9390 eV
Composition-based energy adjustment (-0.379 eV/atom x 28.0 atoms) = -10.6120 eV
Composition-based energy adjustment (-0.361 eV/atom x 8.0 atoms) = -2.8880 eV
Corrected energy = -303.4390 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 419947
Submitted by
User remarks:
- Sodium tetracerium(III) dinitride heptaiodide
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)