material
LaZn5
ID:
mp-2424
DOI:
10.17188/1199994
Final Magnetic Moment-0.000 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-0.307 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. |
Density6.97 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 MauguinP6/mmm [191] |
Hall-P 6 2 |
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) | <1 0 1> | <0 0 1> | 77.5 |
| LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 129.2 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 25.8 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 284.2 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 25.8 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 70.4 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 122.0 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 180.8 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 139.6 |
| AlN (mp-661) | <1 1 0> | <1 0 1> | 139.6 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 117.4 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 117.4 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 164.3 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 244.4 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 70.4 |
| GaN (mp-804) | <1 0 0> | <1 1 0> | 203.3 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 284.2 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 117.4 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 117.4 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 234.8 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 139.6 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 144.5 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 47.0 |
| KCl (mp-23193) | <1 0 0> | <1 0 1> | 244.4 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 93.9 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 258.3 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 164.3 |
| DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 162.7 |
| DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 284.7 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 187.8 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 162.7 |
| InAs (mp-20305) | <1 1 1> | <1 1 0> | 325.3 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 180.8 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 129.2 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 122.0 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 211.3 |
| Ag (mp-124) | <1 0 0> | <1 1 1> | 289.1 |
| Ag (mp-124) | <1 1 0> | <1 0 1> | 279.3 |
| Ag (mp-124) | <1 1 1> | <1 0 1> | 209.5 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 232.5 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 103.3 |
| BN (mp-984) | <1 0 0> | <1 1 1> | 240.9 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 144.5 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 103.3 |
| Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 258.3 |
| Bi2Se3 (mp-541837) | <1 0 1> | <1 0 0> | 258.3 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 25.8 |
| MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 117.4 |
| Al (mp-134) | <1 0 0> | <1 0 1> | 244.4 |
| Al (mp-134) | <1 1 1> | <1 1 1> | 144.5 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| CaZn5 (mp-1734) | 0.0093 | 0.000 | 2 |
| CaCu5 (mp-1882) | 0.0149 | 0.000 | 2 |
| LaCo5 (mp-1731) | 0.0163 | 0.035 | 2 |
| BaPd5 (mp-2606) | 0.0141 | 0.000 | 2 |
| NdCo5 (mp-569) | 0.0141 | 0.019 | 2 |
| UAl3Pd2 (mp-4561) | 0.0036 | 0.093 | 3 |
| LaGa3Pd2 (mp-21201) | 0.0181 | 0.000 | 3 |
| GdAl3Pd2 (mp-22505) | 0.0997 | 0.000 | 3 |
| UAl3Ni2 (mp-2903) | 0.0365 | 0.105 | 3 |
| CeAl3Pd2 (mp-4785) | 0.0524 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Zn La |
Final Energy/Atom-2.1880 eV |
Corrected Energy-13.1282 eV
-13.1282 eV = -13.1282 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 104736
- 159122
- 642098
- 262221
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)