material
Hg5Pd2
ID:
mp-30721
DOI:
10.17188/1205080
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-0.063 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density13.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHg + HgPd |
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 MauguinP4/mbm [127] |
Hall-P 4 2ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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> | <1 1 0> | 337.9 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 297.1 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 268.8 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 209.1 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 268.8 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 328.5 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 198.1 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 179.2 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 268.8 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 198.1 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 337.9 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 337.9 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 328.5 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 268.8 |
| GaN (mp-804) | <1 1 1> | <1 1 0> | 337.9 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 328.5 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 107.7 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 295.6 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 295.6 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 268.8 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 209.1 |
| InAs (mp-20305) | <1 0 0> | <1 1 0> | 253.4 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 328.5 |
| InAs (mp-20305) | <1 1 1> | <1 0 0> | 268.8 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 328.5 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 337.9 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 238.9 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 206.9 |
| CdS (mp-672) | <1 0 0> | <1 1 0> | 295.6 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 238.9 |
| CdS (mp-672) | <1 1 0> | <1 1 0> | 211.2 |
| CdS (mp-672) | <1 1 1> | <1 1 0> | 211.2 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 119.5 |
| Ag (mp-124) | <1 0 0> | <1 1 0> | 211.2 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 238.9 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 209.1 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 297.1 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 268.8 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 149.3 |
| Te2W (mp-22693) | <0 1 0> | <1 1 0> | 211.2 |
| Te2W (mp-22693) | <1 1 0> | <1 1 0> | 211.2 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 103.4 |
| Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 211.2 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 179.2 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 238.9 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 149.3 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 268.8 |
| BN (mp-984) | <1 1 1> | <1 0 0> | 298.6 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 215.3 |
| LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 126.7 |
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 |
|---|---|---|---|
| Hf2In5 (mp-22050) | 0.2168 | 0.000 | 2 |
| Mn2Hg5 (mp-30720) | 0.0602 | 0.234 | 2 |
| V2Ga5 (mp-20405) | 0.1796 | 0.000 | 2 |
| Mn2Ga5 (mp-607225) | 0.1566 | 0.000 | 2 |
| Ag2Hg5 (mp-759790) | 0.1230 | 0.064 | 2 |
| Ca(Al2Cu)4 (mp-10877) | 0.7461 | 0.000 | 3 |
| U(Al2Cr)4 (mp-5544) | 0.7426 | 0.026 | 3 |
| Th(Al2Cr)4 (mp-31411) | 0.7139 | 0.007 | 3 |
| Sm(MnAl2)4 (mp-972569) | 0.7450 | 0.003 | 3 |
| U(Al2Cu)4 (mp-7248) | 0.7402 | 0.011 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points15 |
U Values-- |
PseudopotentialsVASP PAW: Pd Hg |
Final Energy/Atom-1.7575 eV |
Corrected Energy-24.6056 eV
-24.6056 eV = -24.6056 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 104334
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)