material
MgZn
ID:
mp-583266
DOI:
10.17188/1277047
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 OrderingNon-magnetic |
Formation Energy / Atom-0.075 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density4.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg + Mg21Zn25 |
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 |
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> | 24.9 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 74.8 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 199.6 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 163.5 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 174.6 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 188.8 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 47.2 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 283.2 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 74.8 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 94.4 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 213.5 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 324.3 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 163.5 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 374.2 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 174.6 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 236.0 |
| LiF (mp-1138) | <1 1 0> | <1 0 1> | 266.9 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 199.6 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 245.2 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 74.8 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 74.8 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 141.6 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 245.2 |
| LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 124.7 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 24.9 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 188.8 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.7 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 213.5 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 174.6 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 236.0 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 245.2 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 224.5 |
| GaSe (mp-1943) | <0 0 1> | <1 0 1> | 266.9 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 188.8 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 149.7 |
| GaN (mp-804) | <1 1 1> | <1 0 1> | 213.5 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 299.4 |
| KCl (mp-23193) | <1 0 0> | <1 1 0> | 81.7 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 299.4 |
| BN (mp-984) | <1 0 0> | <1 0 1> | 320.3 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 224.5 |
| BN (mp-984) | <1 1 0> | <1 0 0> | 330.4 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 236.0 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 174.6 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 324.3 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 24.9 |
| LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 245.2 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 174.6 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 224.5 |
| MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 199.6 |
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 |
|---|---|---|---|
| ZrOs2 (mp-570684) | 0.1031 | 0.000 | 2 |
| TaFe2 (mp-568077) | 0.0899 | 0.000 | 2 |
| YMg2 (mp-11499) | 0.1019 | 0.005 | 2 |
| MgIr2 (mp-11883) | 0.1047 | 0.000 | 2 |
| HfOs2 (mp-570960) | 0.0801 | 0.060 | 2 |
| Sc2Al3Ru (mp-10911) | 0.2895 | 0.000 | 3 |
| Zr2Fe3Si (mp-16336) | 0.1383 | 0.000 | 3 |
| Na2LiAu3 (mp-12815) | 0.2953 | 0.000 | 3 |
| Zr2Fe3Ge (mp-21040) | 0.0676 | 0.000 | 3 |
| Mn2Co3Ge (mp-22702) | 0.2080 | 0.128 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points14 |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Zn |
Final Energy/Atom-1.5079 eV |
Corrected Energy-144.7631 eV
-144.7631 eV = -144.7631 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 151402
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)