material
Cu3As4H18C8I3(NO2)2
ID:
mp-542554
DOI:
10.17188/1266575
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-0.429 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.174 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. |
Density2.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuI + H4C + H4IN + H2O + Cu + C + As |
Band Gap2.774 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/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Electronic Structure
Band Structure and Density of States
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 |
|---|---|---|---|
| H2S2O7 (mp-707293) | 0.7064 | 0.128 | 3 |
| H10S(NO2)2 (mp-720843) | 0.5637 | 0.133 | 4 |
| P2H6N2O5 (mp-706449) | 0.6885 | 0.499 | 4 |
| TiH12N3F7 (mp-684736) | 0.6062 | 0.503 | 4 |
| H13Se2N3O8 (mp-707274) | 0.6782 | 0.150 | 4 |
| BeH8(NF2)2 (mp-695866) | 0.6930 | 0.067 | 4 |
| Cu2H10C6S3N4 (mp-600236) | 0.7225 | 0.190 | 5 |
| PH6CNO3 (mp-542745) | 0.7012 | 0.075 | 5 |
| PH5NO3F (mp-759962) | 0.7111 | 0.000 | 5 |
| PH10C2NO4 (mp-556431) | 0.5070 | 0.064 | 5 |
| PH5NO3F (mp-24712) | 0.6605 | 0.003 | 5 |
| ZnP2H15C4NO8 (mp-849786) | 0.7210 | 0.066 | 6 |
| Zn2P3H19C4(NO6)2 (mp-535004) | 0.7137 | 0.033 | 6 |
| ZnP2H11C2NO8 (mp-707953) | 0.6002 | 0.055 | 6 |
| PH9AuC3ClO3 (mp-555921) | 0.7181 | 0.151 | 6 |
| Cu3As4H18C8Br3(NO2)2 (mp-542553) | 0.3315 | 0.187 | 7 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv As H C I N O |
Final Energy/Atom-5.2033 eV |
Corrected Energy-442.6955 eV
-442.6955 eV = -437.0772 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 407043
Submitted by
User remarks:
- Copper iodide cyanomethane tetramethylcyclotetra-arsoxane
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)