material
IrPb
ID:
mp-510198
DOI:
10.17188/1262851
- Structure is highly unstable (calculated energy above hull > 100 meV).
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 / Atom0.256 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.256 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. |
Density15.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPb + Ir |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
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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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 106.8 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 320.5 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 61.0 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 198.1 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 190.6 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 183.1 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 228.9 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 339.5 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 305.2 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 198.4 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 95.3 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 330.1 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 320.5 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 228.9 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 198.4 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 61.0 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 290.0 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 259.4 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 119.1 |
| GaN (mp-804) | <1 1 1> | <1 1 0> | 123.8 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 198.4 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 143.0 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 238.3 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 247.6 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 290.0 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 95.3 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 262.1 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 309.7 |
| DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 165.1 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 190.6 |
| InAs (mp-20305) | <1 0 0> | <1 1 1> | 220.0 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 214.4 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 198.4 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 15.3 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 143.0 |
| CdS (mp-672) | <1 1 1> | <1 1 0> | 206.3 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 23.8 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 152.6 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 320.5 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 228.9 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 95.3 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 330.1 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 198.1 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 113.2 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 106.8 |
| CdS (mp-672) | <1 0 1> | <1 0 1> | 198.1 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 152.6 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 119.1 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 166.8 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 214.4 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| CoSb (mp-2644) | 0.0447 | 0.000 | 2 |
| MnSn (mp-999507) | 0.0705 | 0.149 | 2 |
| TePd (mp-564) | 0.0797 | 0.000 | 2 |
| VSb (mp-7821) | 0.0107 | 0.138 | 2 |
| CoTe (mp-788) | 0.0359 | 0.091 | 2 |
| Ni2SbTe (mp-676310) | 0.2891 | 0.012 | 3 |
| Cr10Sb3Te7 (mp-676935) | 0.5486 | 0.168 | 3 |
| Co2SbTe (mp-675568) | 0.0657 | 0.046 | 3 |
| LiNi9S10 (mp-676685) | 0.7091 | 0.101 | 3 |
| LiNi9S10 (mp-774863) | 0.6842 | 0.105 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points60 |
U Values-- |
PseudopotentialsVASP PAW: Ir Pb_d |
Final Energy/Atom-6.0274 eV |
Corrected Energy-24.1098 eV
-24.1098 eV = -24.1098 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 104538
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)