material
Yb3Pt4
ID:
mp-571358
DOI:
10.17188/1276217
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 OrderingNon-magnetic |
Formation Energy / Atom-0.935 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.138 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. |
Density15.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYbPt + YbPt2 |
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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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] |
|---|---|---|---|
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 295.4 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 147.7 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 221.5 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 147.7 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 221.5 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 221.5 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 221.5 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 295.4 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 255.8 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 221.5 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 255.8 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 221.5 |
| BN (mp-984) | <1 1 0> | <1 0 0> | 295.4 |
| Al (mp-134) | <1 1 0> | <1 1 0> | 255.8 |
| Al (mp-134) | <1 1 1> | <1 0 0> | 221.5 |
| TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 127.9 |
| GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 127.9 |
| GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 221.5 |
| GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 221.5 |
| GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 221.5 |
| GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 221.5 |
| Mg (mp-153) | <1 0 0> | <1 0 0> | 221.5 |
| Mg (mp-153) | <1 1 0> | <1 0 0> | 147.7 |
| GaP (mp-2490) | <1 1 0> | <1 0 0> | 221.5 |
| TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 127.9 |
| TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 221.5 |
| TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 221.5 |
| BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 127.9 |
| BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 255.8 |
| NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 221.5 |
| SiC (mp-11714) | <1 1 1> | <1 0 0> | 221.5 |
| NaCl (mp-22862) | <1 0 0> | <1 1 0> | 127.9 |
| MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 295.4 |
| ZnO (mp-2133) | <1 1 1> | <1 1 0> | 127.9 |
| SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 221.5 |
| Ge (mp-32) | <1 0 0> | <1 0 0> | 295.4 |
| CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 221.5 |
| NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 221.5 |
| NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 221.5 |
| SiC (mp-11714) | <1 0 1> | <1 0 0> | 221.5 |
| MoSe2 (mp-1634) | <1 1 0> | <1 1 0> | 255.8 |
| WSe2 (mp-1821) | <1 1 0> | <1 1 0> | 255.8 |
| NaCl (mp-22862) | <1 1 0> | <1 0 0> | 221.5 |
| CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 295.4 |
| ZnO (mp-2133) | <1 1 0> | <1 0 0> | 147.7 |
| SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 221.5 |
| SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 221.5 |
| Al2O3 (mp-1143) | <1 1 0> | <1 0 0> | 221.5 |
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 |
|---|---|---|---|
| Nd3Au4 (mp-12788) | 0.2613 | 0.000 | 2 |
| Ca3Au4 (mp-12699) | 0.2047 | 0.000 | 2 |
| Pu3Pd4 (mp-17717) | 0.2060 | 0.000 | 2 |
| Th3Au4 (mp-865377) | 0.3694 | 0.003 | 2 |
| Pr3Pt4 (mp-570734) | 0.1960 | 0.013 | 2 |
| Bi12Rh3Br2 (mp-645514) | 0.6145 | 0.000 | 3 |
| Ca4In3Au10 (mp-645719) | 0.6433 | 0.000 | 3 |
| Ba3La2Cl12 (mp-771944) | 0.5367 | 0.043 | 3 |
| Na5LiN2 (mp-568700) | 0.4875 | 0.477 | 3 |
| TbPrO4 (mp-769938) | 0.6225 | 0.108 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Pt |
Final Energy/Atom-5.0500 eV |
Corrected Energy-70.7004 eV
-70.7004 eV = -70.7004 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 105851
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)