material
Na3MgC2ClO6
ID:
mp-23653
DOI:
10.17188/1199641
Final Magnetic Moment-0.005 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-2.258 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. |
Density2.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.175 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 MauguinFd3 [203] |
HallF 2 2 3 1d |
Point Groupm3 |
Crystal Systemcubic |
Band Structure
Density of States
sign indicates spin ↑ ↓
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 |
|---|---|---|---|
| Mg2B2O5 (mp-18256) | 0.6945 | 0.000 | 3 |
| Mg2B2O5 (mp-5547) | 0.6908 | 0.000 | 3 |
| Co2B2O5 (mp-510055) | 0.7059 | 0.032 | 3 |
| Mg2B2O5 (mp-560772) | 0.6989 | 0.002 | 3 |
| Co3(BO3)2 (mp-24876) | 0.7170 | 0.023 | 3 |
| LiNi2(CO4)2 (mp-762426) | 0.7233 | 0.391 | 4 |
| Li2V(CO3)2 (mp-765113) | 0.7215 | 0.069 | 4 |
| Na2Mg(CO3)2 (mp-6026) | 0.6282 | 0.000 | 4 |
| Mg3B(OF)3 (mp-554542) | 0.6859 | 0.000 | 4 |
| CrBPbO4 (mp-25685) | 0.7265 | 0.000 | 4 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C O Na_pv Mg_pv Cl |
Final Energy/Atom-6.1541 eV |
Corrected Energy-336.8659 eV
-336.8659 eV = -320.0109 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 158961
- 4237
Submitted by
User remarks:
- High pressure experimental phase
- Magnesium trisodium dicarbonate chloride
- Northupite
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)