material
LiEu2Si3
ID:
mp-581678
DOI:
10.17188/1276874
Final Magnetic Moment0.004 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-0.511 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinC2/m [12] |
Hall-C 2y |
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.
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] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 105.4 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 274.8 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 281.0 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 245.9 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 245.9 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 175.7 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 316.2 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 245.9 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 210.8 |
| Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 274.8 |
| TePb (mp-19717) | <1 1 0> | <1 0 1> | 254.5 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 274.8 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 245.9 |
| GaSe (mp-1943) | <0 0 1> | <1 0 1> | 254.5 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 70.3 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 140.5 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 210.8 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 70.3 |
| Al (mp-134) | <1 1 1> | <1 0 0> | 210.8 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 316.2 |
| TeO2 (mp-2125) | <1 1 1> | <1 0 -1> | 206.1 |
| SiC (mp-7631) | <1 0 0> | <1 0 0> | 140.5 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 210.8 |
| C (mp-66) | <1 0 0> | <1 0 0> | 316.2 |
| C (mp-66) | <1 1 0> | <1 0 -1> | 274.8 |
| C (mp-66) | <1 1 1> | <1 0 0> | 70.3 |
| GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 245.9 |
| GaP (mp-2490) | <1 1 1> | <1 0 0> | 105.4 |
| TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 175.7 |
| Ni (mp-23) | <1 0 0> | <1 0 0> | 245.9 |
| Ni (mp-23) | <1 1 0> | <1 0 0> | 351.3 |
| Ni (mp-23) | <1 1 1> | <1 0 0> | 281.0 |
| InSb (mp-20012) | <1 1 0> | <1 0 1> | 254.5 |
| PbSe (mp-2201) | <1 0 0> | <1 0 -1> | 274.8 |
| BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 316.2 |
| BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 245.9 |
| BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 316.2 |
| NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 175.7 |
| NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 245.9 |
| SiC (mp-11714) | <1 0 0> | <1 0 0> | 281.0 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 254.5 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 210.8 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 316.2 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 316.2 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 175.7 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 175.7 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 169.6 |
| BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 70.3 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 281.0 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 351.3 |
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 |
|---|---|---|---|
| UCoSi (mp-20811) | 0.5766 | 0.078 | 3 |
| NdSiGe (mp-1077182) | 0.4652 | 0.042 | 3 |
| CeAsRh (mp-10478) | 0.5856 | 0.000 | 3 |
| Ba2LiSi3 (mp-15521) | 0.6293 | 0.000 | 3 |
| PrSiGe (mp-1077510) | 0.4939 | 0.031 | 3 |
| CeGe2 (mp-21055) | 0.5919 | 0.114 | 2 |
| PuGe2 (mp-1016) | 0.6003 | 0.030 | 2 |
| PrGe2 (mp-1077183) | 0.4534 | 0.044 | 2 |
| PrGe2 (mp-11722) | 0.5816 | 0.046 | 2 |
| CeGe2 (mp-917642) | 0.5429 | 0.114 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Eu Si |
Final Energy/Atom-6.9727 eV |
Corrected Energy-83.6728 eV
-83.6728 eV = -83.6728 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 416629
Submitted by
User remarks:
- Europium lithium silicide (2/1/3)
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)