material
Eu2(Ga3Ir)3
ID:
mp-542930
DOI:
10.17188/1266792
Final Magnetic Moment13.770 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-0.599 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. |
Density10.15 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 MauguinCmcm [63] |
Hall-C 2c 2 |
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] |
|---|---|---|---|
| Al (mp-134) | <1 0 0> | <1 0 1> | 163.5 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 251.5 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 300.1 |
| MgO (mp-1265) | <1 0 0> | <1 0 1> | 163.5 |
| CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 179.9 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 125.8 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 100.9 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 201.9 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 150.0 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 257.3 |
| Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 201.9 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 150.0 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 251.5 |
| C (mp-66) | <1 1 1> | <0 0 1> | 201.9 |
| KCl (mp-23193) | <1 0 0> | <1 0 1> | 163.5 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 201.9 |
| DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 225.1 |
| GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 225.1 |
| Mg (mp-153) | <1 0 0> | <0 1 0> | 150.0 |
| Mg (mp-153) | <1 1 1> | <1 1 1> | 179.9 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 201.9 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 201.9 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 201.9 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 257.3 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 201.9 |
| GaP (mp-2490) | <1 0 0> | <1 1 1> | 179.9 |
| Te2W (mp-22693) | <1 0 0> | <0 1 0> | 300.1 |
| GaP (mp-2490) | <1 1 0> | <0 1 1> | 125.8 |
| GaP (mp-2490) | <1 1 1> | <0 0 1> | 100.9 |
| TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 225.1 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 100.9 |
| PbSe (mp-2201) | <1 1 1> | <0 0 1> | 201.9 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 201.9 |
| BN (mp-984) | <1 0 0> | <0 1 1> | 251.5 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 100.9 |
| BN (mp-984) | <1 1 1> | <0 1 0> | 300.1 |
| NdGaO3 (mp-3196) | <0 1 0> | <0 1 1> | 125.8 |
| NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 300.1 |
| NdGaO3 (mp-3196) | <1 0 1> | <0 1 0> | 225.1 |
| NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 300.1 |
| MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 201.9 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 201.9 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 150.0 |
| MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 150.0 |
| Si (mp-149) | <1 0 0> | <1 1 1> | 179.9 |
| Si (mp-149) | <1 1 0> | <0 1 1> | 125.8 |
| Si (mp-149) | <1 1 1> | <0 0 1> | 100.9 |
| SiC (mp-7631) | <1 1 0> | <0 1 1> | 251.5 |
| CdSe (mp-2691) | <1 1 1> | <0 0 1> | 201.9 |
| C (mp-48) | <1 0 0> | <0 1 1> | 251.5 |
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 |
|---|---|---|---|
| Eu2(Ga3Rh)3 (mp-645591) | 0.0820 | 0.000 | 3 |
| Sm2(Ga3Co)3 (mp-1005789) | 0.1449 | 0.000 | 3 |
| Y2(Ga3Co)3 (mp-21625) | 0.1666 | 0.000 | 3 |
| Gd2(Ga3Co)3 (mp-866782) | 0.1553 | 0.000 | 3 |
| Ho2(Ga3Co)3 (mp-14125) | 0.1731 | 0.000 | 3 |
| Mn4Si7 (mp-568121) | 0.7465 | 0.000 | 2 |
| MgSi2 (mp-1073469) | 0.7393 | 0.251 | 2 |
| Mg4Si3 (mp-1074433) | 0.7349 | 0.176 | 2 |
| Rb (mp-569688) | 0.6613 | 0.062 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Eu Ga_d Ir |
Final Energy/Atom-5.9100 eV |
Corrected Energy-165.4801 eV
Uncorrected energy = -165.4801 eV
Corrected energy = -165.4801 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 416378
Submitted by
User remarks:
- Europium iridium gallide (2/3/9)
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)