material
DyAl3
ID:
mp-31178
DOI:
10.17188/1205482
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-0.282 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.149 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. |
Density5.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToDyAl3 |
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.
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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> | <1 0 0> | 346.2 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 211.4 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 175.3 |
| AlN (mp-661) | <1 0 0> | <1 1 0> | 108.8 |
| AlN (mp-661) | <1 0 1> | <1 1 1> | 285.8 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 368.1 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 269.3 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 157.7 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 35.1 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 245.4 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 175.3 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 157.7 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 245.4 |
| GaN (mp-804) | <1 0 0> | <1 0 1> | 84.5 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 210.3 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 315.5 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 153.9 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 171.5 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 346.2 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 192.3 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 157.7 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 115.4 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 163.2 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 169.1 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 140.2 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 175.3 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 315.5 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 211.4 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 157.7 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 157.7 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 140.2 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 211.4 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 295.9 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 122.7 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 84.5 |
| CdS (mp-672) | <1 0 1> | <1 0 1> | 126.8 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 17.5 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 122.7 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 87.6 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 253.6 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 333.0 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 211.4 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 227.9 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 262.9 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 126.8 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 87.6 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 307.7 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 192.8 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 333.0 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 17.5 |
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 |
|---|---|---|---|
| Rb3Ba (mp-975053) | 0.0440 | 0.138 | 2 |
| Zn3Rh (mp-865342) | 0.0110 | 0.000 | 2 |
| Zn3Ir (mp-865362) | 0.0323 | 0.000 | 2 |
| Zn3Pd (mp-865357) | 0.0177 | 0.000 | 2 |
| ScAl3 (mp-999204) | 0.0155 | 0.089 | 2 |
| GaCo2Ni (mp-20551) | 0.3558 | 0.086 | 3 |
| Na (mp-974920) | 0.4552 | 0.003 | 1 |
| Rb (mp-975519) | 0.3297 | 0.003 | 1 |
| Sn (mp-623511) | 0.4502 | 0.067 | 1 |
| In (mp-85) | 0.6150 | 0.000 | 1 |
| Tl (mp-151) | 0.4780 | 0.019 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points104 |
U Values-- |
PseudopotentialsVASP PAW: Al Dy_3 |
Final Energy/Atom-4.2427 eV |
Corrected Energy-16.9708 eV
-16.9708 eV = -16.9708 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 57738
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)