material
NdAgPb
ID:
mp-20880
DOI:
10.17188/1196076
Final Magnetic Moment-0.000 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-0.466 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. |
Density9.43 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
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.
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) | <0 0 1> | <0 0 1> | 188.0 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 271.5 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 76.0 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 190.1 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 266.1 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 304.1 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 376.0 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 263.4 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 271.5 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 62.7 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 208.9 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 104.4 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 138.2 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 216.9 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 152.1 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 173.5 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 263.4 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 271.5 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 190.1 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 190.1 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 20.9 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 83.5 |
| InAs (mp-20305) | <1 1 0> | <1 0 1> | 260.2 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 62.7 |
| KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 276.3 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 167.1 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.0 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 83.5 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 229.8 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 334.2 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 342.1 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 83.5 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 376.0 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 334.2 |
| Te2W (mp-22693) | <0 1 1> | <1 1 1> | 276.3 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 62.7 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 228.1 |
| TePb (mp-19717) | <1 1 0> | <1 0 1> | 303.6 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 266.1 |
| Te2W (mp-22693) | <0 1 0> | <1 1 0> | 263.4 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 188.0 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 104.4 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 146.2 |
| TePb (mp-19717) | <1 1 1> | <1 0 1> | 303.6 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 146.2 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 271.5 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 146.2 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 271.5 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 146.2 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 38.0 |
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 |
|---|---|---|---|
| RbSbBrF3 (mp-555234) | 0.7374 | 0.000 | 4 |
| YbIn2 (mp-568058) | 0.3158 | 0.000 | 2 |
| EuTl2 (mp-30630) | 0.3005 | 0.000 | 2 |
| CaIn2 (mp-21068) | 0.3080 | 0.000 | 2 |
| ThHg2 (mp-2215) | 0.3132 | 0.000 | 2 |
| SrIn2 (mp-20074) | 0.3401 | 0.000 | 2 |
| YAgSn (mp-5729) | 0.0730 | 0.000 | 3 |
| PrAgPb (mp-19712) | 0.0859 | 0.000 | 3 |
| TbAgSn (mp-31422) | 0.0801 | 0.000 | 3 |
| SmAgPb (mp-570855) | 0.0399 | 0.000 | 3 |
| YbZnSn (mp-11831) | 0.0797 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points30 |
U Values-- |
PseudopotentialsVASP PAW: Ag Nd_3 Pb_d |
Final Energy/Atom-4.2318 eV |
Corrected Energy-25.3908 eV
-25.3908 eV = -25.3908 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 107102
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)