material
Pr5Sn3
ID:
mp-570696
DOI:
10.17188/1275863
Final Magnetic Moment0.006 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-0.681 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density6.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPr5Sn3 |
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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
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
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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) | <0 0 1> | <1 0 0> | 239.3 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 159.6 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 79.8 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 112.8 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 319.1 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 79.8 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 112.8 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 319.1 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 79.8 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 112.8 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 159.6 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 319.1 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 112.8 |
| YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 225.6 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 319.1 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 239.3 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 239.3 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 225.6 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 159.6 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 239.3 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 239.3 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 239.3 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 319.1 |
| C (mp-66) | <1 0 0> | <1 0 0> | 319.1 |
| GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 319.1 |
| Mg (mp-153) | <1 0 0> | <1 0 0> | 319.1 |
| LaF3 (mp-905) | <0 0 1> | <1 0 1> | 179.7 |
| PbS (mp-21276) | <1 0 0> | <1 0 0> | 319.1 |
| InP (mp-20351) | <1 0 0> | <1 0 0> | 319.1 |
| TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 319.1 |
| Ni (mp-23) | <1 0 0> | <1 0 0> | 159.6 |
| PbSe (mp-2201) | <1 0 0> | <1 0 0> | 79.8 |
| PbSe (mp-2201) | <1 1 0> | <1 1 0> | 112.8 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 161.0 |
| NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 319.1 |
| Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 79.8 |
| Au (mp-81) | <1 0 0> | <1 0 0> | 159.6 |
| Au (mp-81) | <1 1 0> | <1 1 0> | 225.6 |
| CdSe (mp-2691) | <1 0 0> | <1 0 0> | 79.8 |
| CdSe (mp-2691) | <1 1 0> | <1 1 0> | 112.8 |
| WS2 (mp-224) | <1 0 0> | <1 0 1> | 179.7 |
| NaCl (mp-22862) | <1 0 0> | <1 0 0> | 159.6 |
| Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 159.6 |
| CsI (mp-614603) | <1 0 0> | <1 0 0> | 319.1 |
| YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 239.3 |
| ZnO (mp-2133) | <1 1 1> | <1 1 0> | 225.6 |
| GaSb (mp-1156) | <1 1 0> | <1 1 0> | 112.8 |
| SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 319.1 |
| GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 225.6 |
| GaSb (mp-1156) | <1 0 0> | <1 0 0> | 79.8 |
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 |
|---|---|---|---|
| Nb5SiSn2 (mp-7557) | 0.5944 | 0.001 | 3 |
| Ti5FeSb2 (mp-30326) | 0.5870 | 0.022 | 3 |
| Ti5Sb2Rh (mp-16687) | 0.4311 | 0.030 | 3 |
| Ti5CuSb2 (mp-13020) | 0.4122 | 0.001 | 3 |
| Nb5GaSn2 (mp-17230) | 0.5336 | 0.000 | 3 |
| Ce5Sn3 (mp-637308) | 0.2079 | 0.000 | 2 |
| Dy5In3 (mp-568144) | 0.1560 | 0.000 | 2 |
| Pu5Ir3 (mp-2848) | 0.1717 | 0.000 | 2 |
| Pr5Tl3 (mp-570469) | 0.1484 | 0.000 | 2 |
| La5Sn3 (mp-510494) | 0.0886 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 Sn_d |
Final Energy/Atom-5.1662 eV |
Corrected Energy-82.6586 eV
-82.6586 eV = -82.6586 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 108891
Submitted by
User remarks:
- Praseodymium tin (5/3)
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)