material
PrCu6
ID:
mp-567201
DOI:
10.17188/1273753
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 OrderingNM |
Formation Energy / Atom-0.126 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density8.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPrCu5 + Cu |
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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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.
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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] |
|---|---|---|---|
| AlN (mp-661) | <1 0 1> | <0 1 0> | 123.3 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 311.1 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 259.3 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 328.8 |
| GaN (mp-804) | <1 1 0> | <0 1 1> | 198.5 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 276.0 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 207.4 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 259.3 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 259.3 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 207.4 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 92.0 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 311.1 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 205.5 |
| Te2W (mp-22693) | <0 1 1> | <0 1 0> | 287.7 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 196.6 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 207.4 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 184.0 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 259.3 |
| Ag (mp-124) | <1 0 0> | <1 1 0> | 276.0 |
| BN (mp-984) | <0 0 1> | <0 1 0> | 205.5 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 155.6 |
| BN (mp-984) | <1 0 1> | <1 1 0> | 184.0 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 294.9 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 155.6 |
| Al (mp-134) | <1 1 0> | <1 1 0> | 92.0 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 132.3 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 287.7 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 207.4 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 259.3 |
| TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 276.0 |
| SiC (mp-7631) | <0 0 1> | <0 1 0> | 328.8 |
| SiC (mp-7631) | <1 0 0> | <0 1 0> | 287.7 |
| SiC (mp-7631) | <1 0 1> | <0 1 0> | 287.7 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 330.9 |
| LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 207.4 |
| LiTaO3 (mp-3666) | <1 0 1> | <1 0 1> | 294.9 |
| MgO (mp-1265) | <1 0 0> | <0 1 1> | 330.9 |
| MgO (mp-1265) | <1 1 0> | <1 1 0> | 276.0 |
| MgO (mp-1265) | <1 1 1> | <1 0 0> | 247.0 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 259.3 |
| TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 198.5 |
| TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 328.8 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 287.7 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 287.7 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 155.6 |
| CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 198.5 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 92.0 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 207.4 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 207.4 |
| GaN (mp-804) | <1 0 0> | <0 1 1> | 66.2 |
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 |
|---|---|---|---|
| CeCu5Sn (mp-637204) | 0.4792 | 0.000 | 3 |
| ThInCu5 (mp-21670) | 0.4791 | 0.000 | 3 |
| LuNi5Sn (mp-865201) | 0.4009 | 0.000 | 3 |
| CeCu5Au (mp-12562) | 0.3697 | 0.000 | 3 |
| ThCu5Sn (mp-13413) | 0.4896 | 0.000 | 3 |
| LaCu6 (mp-30590) | 0.1681 | 0.000 | 2 |
| PrCu6 (mp-30698) | 0.2608 | 0.007 | 2 |
| ThCu6 (mp-12834) | 0.2671 | 0.000 | 2 |
| CeCu6 (mp-581942) | 0.1451 | 0.000 | 2 |
| NdCu6 (mp-1945) | 0.0763 | 0.003 | 2 |
| Rb (mp-656615) | 0.6465 | 0.060 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 Cu_pv |
Final Energy/Atom-4.3231 eV |
Corrected Energy-121.0481 eV
-121.0481 eV = -121.0481 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 102653
Submitted by
User remarks:
- Copper praseodymium (6/1) - LT
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)