material
KAu5
ID:
mp-1298
DOI:
10.17188/1189305
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 OrderingUnknown |
Formation Energy / Atom-0.226 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. |
Density12.73 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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
- 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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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] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <1 0 0> | 106.5 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 197.2 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 163.5 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 203.6 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 186.3 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 116.4 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 239.6 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 239.6 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 266.2 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.3 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 54.5 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 138.3 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 212.9 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 157.7 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 276.6 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 186.3 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 346.0 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 319.4 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 212.9 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 203.6 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 133.1 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 186.3 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 133.1 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.4 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.1 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 106.5 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 315.5 |
| CdS (mp-672) | <1 1 0> | <1 0 1> | 197.2 |
| LiF (mp-1138) | <1 0 0> | <1 0 1> | 118.3 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 116.4 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.1 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 276.0 |
| Te2W (mp-22693) | <0 1 0> | <1 1 0> | 322.7 |
| Te2W (mp-22693) | <1 1 1> | <1 0 0> | 239.6 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 261.8 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 319.4 |
| YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 322.7 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 212.9 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 184.4 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 203.6 |
| Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 346.0 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 87.3 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 212.9 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 29.1 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 116.4 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 87.3 |
| GaSe (mp-1943) | <1 0 1> | <1 0 0> | 212.9 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 266.2 |
| AlN (mp-661) | <0 0 1> | <1 0 1> | 118.3 |
| AlN (mp-661) | <1 1 0> | <1 1 1> | 54.5 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| EuNi5 (mp-22311) | 0.0033 | 0.000 | 2 |
| SmCo5 (mp-1429) | 0.0046 | 0.001 | 2 |
| DyFe5 (mp-568006) | 0.0273 | 0.000 | 2 |
| HoFe5 (mp-2812) | 0.0068 | 0.005 | 2 |
| NdZn5 (mp-30801) | 0.0147 | 0.000 | 2 |
| UAl3Pd2 (mp-4561) | 0.0486 | 0.093 | 3 |
| LaGa3Pd2 (mp-21201) | 0.0341 | 0.000 | 3 |
| UAl3Ni2 (mp-2903) | 0.0887 | 0.105 | 3 |
| CeGa3Pd2 (mp-3494) | 0.0748 | 0.000 | 3 |
| CeAl3Pd2 (mp-4785) | 0.1046 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: K_sv Au |
Final Energy/Atom-3.1373 eV |
Corrected Energy-18.8239 eV
-18.8239 eV = -18.8239 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 612092
- 106286
Submitted by
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)