material
U2Zn17
ID:
mp-680401
DOI:
10.17188/1283623
Final Magnetic Moment5.721 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-0.065 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. |
Density8.58 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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] |
|---|---|---|---|
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 280.1 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 70.0 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 280.1 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 280.1 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 280.1 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 280.1 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 210.1 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 70.0 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 70.0 |
| MgO (mp-1265) | <1 1 1> | <0 0 1> | 280.1 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 210.1 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 210.1 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 210.1 |
| C (mp-66) | <1 1 1> | <0 0 1> | 280.1 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 280.1 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 70.0 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 280.1 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 280.1 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 280.1 |
| GaP (mp-2490) | <1 1 1> | <0 0 1> | 210.1 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 70.0 |
| Ni (mp-23) | <1 1 1> | <0 0 1> | 280.1 |
| PbSe (mp-2201) | <1 1 0> | <0 0 1> | 280.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 210.1 |
| PbSe (mp-2201) | <1 1 1> | <0 0 1> | 70.0 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 70.0 |
| Si (mp-149) | <1 1 1> | <0 0 1> | 210.1 |
| Au (mp-81) | <1 1 1> | <0 0 1> | 210.1 |
| CdSe (mp-2691) | <1 1 0> | <0 0 1> | 280.1 |
| CdSe (mp-2691) | <1 1 1> | <0 0 1> | 70.0 |
| CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 280.1 |
| YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 140.0 |
| CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 280.1 |
| CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 280.1 |
| MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 210.1 |
| GaSb (mp-1156) | <1 1 0> | <0 0 1> | 280.1 |
| GaSb (mp-1156) | <1 1 1> | <0 0 1> | 70.0 |
| Cu (mp-30) | <1 1 0> | <0 0 1> | 280.1 |
| CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 210.1 |
| Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 70.0 |
| ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 280.1 |
| ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 70.0 |
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.
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Zn |
Final Energy/Atom-2.3805 eV |
Corrected Energy-271.3808 eV
-271.3808 eV = -271.3808 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 20239
Submitted by
User remarks:
- Uranium 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)