material
ErAu2
ID:
mp-2466
DOI:
10.17188/1200184
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-0.880 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. |
Density14.87 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 124.9 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 1> | 247.9 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 41.6 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 152.6 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 194.3 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 124.9 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 247.9 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 166.5 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 83.3 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 142.8 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 124.9 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 109.2 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 235.6 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 142.8 |
| LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 238.0 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 124.9 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 124.9 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 190.4 |
| AlN (mp-661) | <1 1 1> | <1 1 1> | 198.3 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 180.4 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 333.0 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 69.4 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 235.6 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 168.3 |
| BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 142.8 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 124.9 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 201.9 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 249.8 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 263.7 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 249.8 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 291.4 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 168.3 |
| KCl (mp-23193) | <1 1 1> | <1 1 0> | 142.8 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 346.9 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 109.2 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 109.2 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 69.4 |
| ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 333.1 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 302.9 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 109.2 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 111.0 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 201.9 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 319.2 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 69.4 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 302.9 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 346.9 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 47.6 |
| LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 222.0 |
| LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 235.9 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 111.0 |
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 |
|---|---|---|---|
| DyAu2 (mp-11241) | 0.0517 | 0.000 | 2 |
| TmAu2 (mp-560) | 0.0275 | 0.000 | 2 |
| YbAu2 (mp-1668) | 0.0344 | 0.000 | 2 |
| Si2W (mp-1620) | 0.0768 | 0.000 | 2 |
| HoAu2 (mp-990) | 0.0335 | 0.000 | 2 |
| LaSb2Au (mp-675224) | 0.5082 | 0.268 | 3 |
| Pa (mp-62) | 0.2031 | 0.023 | 1 |
| Sc (mp-601273) | 0.5593 | 0.125 | 1 |
| Sn (mp-55) | 0.5408 | 0.055 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points104 |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Au |
Final Energy/Atom-4.5858 eV |
Corrected Energy-13.7574 eV
-13.7574 eV = -13.7574 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 611811
- 611821
- 58446
- 611807
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)