material
Eu3Sn
ID:
mp-867368
DOI:
10.17188/1312030
Final Magnetic Moment21.428 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.432 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density6.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToEu2Sn + Eu |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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 1> | <0 0 1> | 192.6 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 240.7 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 240.7 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 307.9 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 152.4 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 240.7 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 228.6 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 132.0 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 176.0 |
| InAs (mp-20305) | <1 1 0> | <1 0 1> | 326.1 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 192.6 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 176.0 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 219.9 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 176.0 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 219.9 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 307.9 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 132.0 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 192.6 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 219.9 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 260.9 |
| CdS (mp-672) | <1 1 0> | <1 0 1> | 260.9 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 219.9 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 307.9 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 228.6 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 144.4 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 219.9 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 192.6 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 307.9 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 195.7 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 219.9 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 288.9 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 337.0 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 144.4 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 307.9 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 307.9 |
| DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 270.4 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 132.0 |
| KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 304.8 |
| GaSe (mp-1943) | <1 1 0> | <1 1 0> | 228.6 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 176.0 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 307.9 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 219.9 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 192.6 |
| Te2W (mp-22693) | <1 1 1> | <0 0 1> | 240.7 |
| YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 270.4 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 240.7 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 192.6 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 326.1 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 192.6 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 260.9 |
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 |
|---|---|---|---|
| Cr8Ni50Mo15W2 (mp-767372) | 0.4304 | 0.028 | 4 |
| CrFeCoNi (mp-1012640) | 0.2911 | 0.118 | 4 |
| CrFeCoNi (mp-1096923) | 0.4096 | 0.193 | 4 |
| Sm3Hg (mp-980429) | 0.0574 | 0.001 | 2 |
| Tm3Si (mp-979933) | 0.0371 | 0.232 | 2 |
| La3Mg (mp-975341) | 0.0528 | 0.050 | 2 |
| K3Mg (mp-975857) | 0.0166 | 0.152 | 2 |
| Sm3In (mp-1005752) | 0.0527 | 0.010 | 2 |
| K (mp-972981) | 0.3067 | 0.008 | 1 |
| Tl (mp-972351) | 0.3032 | 0.000 | 1 |
| Hg (mp-569360) | 0.2870 | 0.001 | 1 |
| Eu (mp-1057315) | 0.3094 | 0.000 | 1 |
| Pr (mp-1009594) | 0.3064 | 0.032 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Eu Sn_d |
Final Energy/Atom-9.1495 eV |
Corrected Energy-73.1961 eV
-73.1961 eV = -73.1961 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
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)