material
Yb5Si4
ID:
mp-20101
DOI:
10.17188/1195249
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-0.460 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density7.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYbSi + Yb |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <0 1 0> | 232.6 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 232.6 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 293.4 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 167.8 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 167.8 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 293.4 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 234.8 |
| Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 167.8 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 176.1 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 293.4 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 58.7 |
| BN (mp-984) | <1 1 0> | <1 0 1> | 134.4 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 234.8 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 167.8 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 293.4 |
| LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 234.8 |
| Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 167.8 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 176.1 |
| GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 176.1 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 293.4 |
| GaP (mp-2490) | <1 0 0> | <1 0 0> | 120.9 |
| GaP (mp-2490) | <1 1 0> | <1 1 0> | 167.8 |
| TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 176.1 |
| TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 134.4 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 58.7 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 167.8 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 134.4 |
| Te2W (mp-22693) | <0 1 0> | <0 1 1> | 260.6 |
| GaSe (mp-1943) | <1 0 0> | <0 1 1> | 130.3 |
| LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 234.8 |
| TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 293.4 |
| SiC (mp-7631) | <1 0 0> | <0 1 0> | 232.6 |
| SiC (mp-7631) | <1 0 1> | <1 0 0> | 241.8 |
| SiC (mp-7631) | <1 1 0> | <1 1 0> | 167.8 |
| SiC (mp-7631) | <1 1 1> | <0 0 1> | 234.8 |
| MgO (mp-1265) | <1 0 0> | <0 1 0> | 232.6 |
| MgO (mp-1265) | <1 1 0> | <0 1 0> | 232.6 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 176.1 |
| Ni (mp-23) | <1 0 0> | <0 1 1> | 260.6 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 176.1 |
| PbSe (mp-2201) | <1 1 0> | <1 1 0> | 167.8 |
| LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 241.8 |
| LiAlO2 (mp-3427) | <1 1 0> | <0 1 0> | 232.6 |
| BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 134.4 |
| NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 167.8 |
| NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 134.4 |
| NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 120.9 |
| CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 120.9 |
| CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 176.1 |
| NdGaO3 (mp-3196) | <1 1 1> | <1 0 1> | 134.4 |
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 |
|---|---|---|---|
| Nd5Sn4 (mp-569347) | 0.3178 | 0.000 | 2 |
| La5Pb4 (mp-21691) | 0.3235 | 0.000 | 2 |
| La5Sn4 (mp-30757) | 0.3422 | 0.000 | 2 |
| Yb5Ge4 (mp-21300) | 0.3127 | 0.000 | 2 |
| Tb5Ge4 (mp-1673) | 0.3335 | 0.000 | 2 |
| Ce2Sc3Si4 (mp-505512) | 0.4235 | 0.000 | 3 |
| Hf3(NbGe2)2 (mp-21659) | 0.5185 | 0.014 | 3 |
| Hf4NbGe4 (mp-571038) | 0.4707 | 0.000 | 3 |
| U2Ti3Si4 (mp-22814) | 0.4960 | 0.023 | 3 |
| Pr2Sc3Si4 (mp-568831) | 0.4889 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points4 |
U Values-- |
PseudopotentialsVASP PAW: Si Yb_2 |
Final Energy/Atom-3.7207 eV |
Corrected Energy-133.9448 eV
-133.9448 eV = -133.9448 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 153764
- 281213
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)