material
CdFeC5N6O
ID:
mp-558869
DOI:
10.17188/1270536
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 / Atom0.224 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.498 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. |
Density1.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCdCN2 + FeN + CdCO3 + C + N2 |
Band Gap2.739 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
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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] |
|---|---|---|---|
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 257.6 |
| InAs (mp-20305) | <1 0 0> | <1 1 0> | 192.6 |
| TePb (mp-19717) | <1 1 0> | <1 0 1> | 181.5 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 137.6 |
| GaSe (mp-1943) | <1 0 0> | <0 1 1> | 137.6 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 171.7 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 257.6 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 257.6 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 257.6 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 171.7 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 181.5 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 257.6 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 257.6 |
| CdTe (mp-406) | <1 1 0> | <1 0 1> | 181.5 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 257.6 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 257.6 |
| LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 215.0 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 257.6 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 257.6 |
| C (mp-66) | <1 0 0> | <0 0 1> | 257.6 |
| GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 257.6 |
| LaF3 (mp-905) | <1 0 0> | <0 1 0> | 107.5 |
| GaP (mp-2490) | <1 1 0> | <0 0 1> | 85.9 |
| InSb (mp-20012) | <1 1 0> | <1 0 1> | 181.5 |
| GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 257.6 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 257.6 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 257.6 |
| NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 257.6 |
| GaP (mp-2490) | <1 0 0> | <1 0 1> | 181.5 |
| CdSe (mp-2691) | <1 0 0> | <1 1 0> | 192.6 |
| TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 181.5 |
| TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 257.6 |
| PbSe (mp-2201) | <1 0 0> | <1 1 0> | 192.6 |
| NaCl (mp-22862) | <1 1 0> | <1 0 1> | 181.5 |
| NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 85.9 |
| YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 171.7 |
| YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 257.6 |
| WS2 (mp-224) | <1 1 0> | <1 0 0> | 159.9 |
| C (mp-48) | <1 0 0> | <0 0 1> | 171.7 |
| NaCl (mp-22862) | <1 0 0> | <0 0 1> | 257.6 |
| ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 257.6 |
| TiO2 (mp-390) | <0 0 1> | <0 0 1> | 85.9 |
| MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 159.9 |
| ZnO (mp-2133) | <1 0 1> | <0 1 0> | 215.0 |
| ZnO (mp-2133) | <1 1 0> | <1 0 1> | 181.5 |
| ZnO (mp-2133) | <1 1 1> | <0 0 1> | 257.6 |
| MgAl2O4 (mp-3536) | <1 1 0> | <1 0 1> | 181.5 |
| GaSb (mp-1156) | <1 0 0> | <1 1 0> | 192.6 |
| SiC (mp-8062) | <1 0 0> | <1 1 0> | 192.6 |
| CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 85.9 |
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.
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Cd Fe_pv C C C N N N C C C N N N C C C N N N O |
Final Energy/Atom-7.2551 eV |
Corrected Energy-420.0241 eV
-420.0241 eV = -406.2829 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 109420
- 416636
Submitted by
User remarks:
- Cadmium nitrosylpentacyanoferrate(III)
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)