material
EuI2
ID:
mp-570799
DOI:
10.17188/1275912
Final Magnetic Moment7.002 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-1.603 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density5.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToEuI2 |
Band Gap1.493 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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 FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 252.9 |
| TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 196.4 |
| SiC (mp-7631) | <1 1 0> | <0 1 0> | 242.7 |
| SiC (mp-7631) | <1 1 1> | <0 1 0> | 242.7 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 130.9 |
| GdScO3 (mp-5690) | <1 0 0> | <0 1 1> | 137.9 |
| GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 65.5 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 327.4 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 261.9 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 242.7 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 261.9 |
| PbS (mp-21276) | <1 0 0> | <1 0 1> | 142.4 |
| PbS (mp-21276) | <1 1 0> | <0 0 1> | 196.4 |
| GaP (mp-2490) | <1 0 0> | <0 1 0> | 121.4 |
| GaP (mp-2490) | <1 1 0> | <0 0 1> | 130.9 |
| GaP (mp-2490) | <1 1 1> | <0 0 1> | 327.4 |
| InP (mp-20351) | <1 0 0> | <1 0 1> | 142.4 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 121.4 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 130.9 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 327.4 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 65.5 |
| GaAs (mp-2534) | <1 1 0> | <0 1 1> | 137.9 |
| InP (mp-20351) | <1 1 0> | <0 0 1> | 196.4 |
| TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 130.9 |
| TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 327.4 |
| TbScO3 (mp-31119) | <1 0 0> | <0 1 1> | 137.9 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 261.9 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 252.9 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 175.3 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 252.9 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 130.9 |
| BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 252.9 |
| BaTiO3 (mp-5986) | <1 0 1> | <0 1 1> | 137.9 |
| BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 142.4 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 327.4 |
| DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 137.9 |
| DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 187.1 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 65.5 |
| ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 137.9 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 327.4 |
| NdGaO3 (mp-3196) | <0 0 1> | <1 1 1> | 187.1 |
| NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 130.9 |
| NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 130.9 |
| NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 121.4 |
| NdGaO3 (mp-3196) | <1 1 1> | <0 1 1> | 137.9 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 65.5 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 137.9 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 261.9 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 327.4 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 261.9 |
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 |
|---|---|---|---|
| CeZr7O16 (mp-752503) | 0.4619 | 0.024 | 3 |
| TiOF (mp-752496) | 0.4800 | 0.096 | 3 |
| CeZr11O24 (mp-752706) | 0.4512 | 0.017 | 3 |
| DySCl (mp-561307) | 0.4688 | 0.000 | 3 |
| Zr15VO32 (mp-765884) | 0.4841 | 0.015 | 3 |
| Rb2O (mp-776890) | 0.4080 | 0.014 | 2 |
| SrI2 (mp-23181) | 0.0993 | 0.015 | 2 |
| YbCl2 (mp-23220) | 0.3705 | 0.010 | 2 |
| CeSe2 (mp-1080297) | 0.3429 | 0.047 | 2 |
| CeSe2 (mp-1080301) | 0.4148 | 0.047 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Eu I |
Final Energy/Atom-6.0492 eV |
Corrected Energy-145.1807 eV
-145.1807 eV = -145.1807 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 56816
Submitted by
User remarks:
- Europium(II) iodide
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)