material
Al7(CN)3
ID:
mp-569102
DOI:
10.17188/1274935
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 / Atom-0.690 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.097 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. |
Density3.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl4C3 + AlN |
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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
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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Apply Gaussian smoothing:
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 228.9 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 109.9 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 256.3 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 91.6 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 164.8 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 311.3 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 173.9 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 173.9 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 9.2 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 183.1 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 137.3 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 146.5 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 155.6 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 247.2 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 256.3 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 366.2 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 128.2 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 146.5 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.1 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 201.4 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 137.3 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 146.5 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 320.4 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 320.4 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 283.8 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 208.6 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 293.0 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 283.8 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 91.6 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 180.7 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 54.9 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 357.0 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 192.3 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.1 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 164.8 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.4 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 201.4 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.5 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 311.3 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 173.9 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 320.4 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 164.8 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 27.5 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 64.1 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 320.4 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 338.7 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 82.4 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 293.0 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 256.3 |
| Te2W (mp-22693) | <1 1 1> | <0 0 1> | 228.9 |
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.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Zn3In2O6 (mp-1006588) | 0.4507 | 0.038 | 3 |
| Zn3In2O6 (mp-682284) | 0.4580 | 0.037 | 3 |
| Al8C3N4 (mp-541187) | 0.1711 | 0.103 | 3 |
| Al5C3N (mp-570079) | 0.3160 | 0.048 | 3 |
| Al6C3N2 (mp-5798) | 0.1614 | 0.098 | 3 |
| Li3V2(OF)3 (mp-765357) | 0.4251 | 0.091 | 4 |
| Cu9Se8 (mp-673255) | 0.6237 | 0.000 | 2 |
| Al4C3 (mp-1591) | 0.7313 | 0.000 | 2 |
| Y4V13Si2(SbO14)2 (mvc-9516) | 0.7278 | 0.299 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al C N |
Final Energy/Atom-6.6708 eV |
Corrected Energy-173.4416 eV
-173.4416 eV = -173.4416 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 14400
- 43861
Submitted by
User remarks:
- Aluminium carbide nitride (7/3/3)
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)