material
Dy2Zn17
ID:
mp-570071
DOI:
10.17188/1275454
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 OrderingNM |
Formation Energy / Atom-0.242 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density7.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToDy2Zn17 |
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 |
Electronic Structure
Band Structure and Density of States
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] |
|---|---|---|---|
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 78.8 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 279.1 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 236.5 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 69.8 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 279.1 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 69.8 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 279.1 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 279.1 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 209.3 |
| BN (mp-984) | <1 1 1> | <1 1 0> | 136.5 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 69.8 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 69.8 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 209.3 |
| C (mp-66) | <1 0 0> | <1 0 0> | 315.3 |
| GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 315.3 |
| PbS (mp-21276) | <1 0 0> | <1 0 0> | 315.3 |
| GaP (mp-2490) | <1 1 1> | <0 0 1> | 209.3 |
| InP (mp-20351) | <1 0 0> | <1 0 0> | 315.3 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 209.3 |
| TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 315.3 |
| Ni (mp-23) | <1 0 0> | <1 0 1> | 210.6 |
| Ni (mp-23) | <1 1 0> | <1 0 0> | 157.7 |
| Ni (mp-23) | <1 1 1> | <0 0 1> | 279.1 |
| PbSe (mp-2201) | <1 0 0> | <1 0 0> | 78.8 |
| PbSe (mp-2201) | <1 1 0> | <0 0 1> | 279.1 |
| PbSe (mp-2201) | <1 1 1> | <0 0 1> | 69.8 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 69.8 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 279.1 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 210.6 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 279.1 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 236.5 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 78.8 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 315.3 |
| BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 78.8 |
| BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 236.5 |
| NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 157.7 |
| NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 315.3 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 78.8 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 209.3 |
| SiC (mp-11714) | <0 0 1> | <0 0 1> | 209.3 |
| Ga2O3 (mp-886) | <1 0 -1> | <1 1 1> | 153.3 |
| Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 153.3 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 279.1 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 279.1 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 69.8 |
| BN (mp-984) | <1 1 0> | <1 1 0> | 136.5 |
| Si (mp-149) | <1 1 1> | <0 0 1> | 209.3 |
| Au (mp-81) | <1 1 1> | <0 0 1> | 209.3 |
| CdSe (mp-2691) | <1 0 0> | <1 0 0> | 78.8 |
| CdSe (mp-2691) | <1 1 0> | <0 0 1> | 279.1 |
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 |
|---|---|---|---|
| Ce(Al5Ru)2 (mp-31364) | 0.7152 | 0.000 | 3 |
| Th(Al5Fe)2 (mp-568030) | 0.7176 | 0.000 | 3 |
| Ce2(Al5Ru)3 (mp-567554) | 0.7361 | 0.000 | 3 |
| Ce2Zn17 (mp-978252) | 0.1096 | 0.010 | 2 |
| Tb2Zn17 (mp-30880) | 0.0338 | 0.002 | 2 |
| Pr2Zn17 (mp-976812) | 0.1393 | 0.003 | 2 |
| La2Mg17 (mp-30752) | 0.1033 | 0.002 | 2 |
| U2Zn17 (mp-569518) | 0.0768 | 0.002 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Zn |
Final Energy/Atom-1.8538 eV |
Corrected Energy-70.4435 eV
-70.4435 eV = -70.4435 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 630371
- 103384
Submitted by
User remarks:
- Dysprosium zinc (2/17)
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)