material
LaCu5
ID:
mp-2613
DOI:
10.17188/1201110
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-0.152 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. |
Density7.96 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 ↑ ↓
- 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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 283.0 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 162.1 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 63.8 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 220.1 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 85.1 |
| AlN (mp-661) | <1 1 1> | <1 0 1> | 251.5 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 345.9 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 345.9 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 162.1 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 319.0 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 170.1 |
| GaN (mp-804) | <0 0 1> | <1 1 1> | 217.6 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 85.1 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 157.2 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 148.9 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 208.4 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 221.0 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 319.0 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 110.5 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 69.5 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 170.1 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 85.1 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 184.2 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 208.4 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 148.9 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 85.1 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 63.8 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 340.3 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 170.1 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 170.1 |
| Te2W (mp-22693) | <1 0 0> | <1 0 0> | 191.4 |
| Te2W (mp-22693) | <1 0 1> | <1 0 0> | 191.4 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 276.5 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 208.4 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 73.7 |
| BN (mp-984) | <0 0 1> | <1 0 1> | 94.3 |
| BN (mp-984) | <1 0 0> | <1 0 1> | 157.2 |
| BN (mp-984) | <1 0 1> | <1 1 0> | 147.3 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 148.9 |
| MoS2 (mp-1434) | <1 1 1> | <1 0 0> | 233.9 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 85.1 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 85.1 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 170.1 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 42.5 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 221.0 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 147.3 |
| LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 276.5 |
| CdTe (mp-406) | <1 0 0> | <1 0 1> | 314.4 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 301.1 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 370.5 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| CeZn5 (mp-394) | 0.0032 | 0.009 | 2 |
| YZn5 (mp-30885) | 0.0007 | 0.003 | 2 |
| SmZn5 (mp-567406) | 0.0137 | 0.000 | 2 |
| PrNi5 (mp-2370) | 0.0154 | 0.000 | 2 |
| LaNi5 (mp-2317) | 0.0192 | 0.000 | 2 |
| UAl3Pd2 (mp-4561) | 0.0777 | 0.093 | 3 |
| LaGa3Pd2 (mp-21201) | 0.0632 | 0.000 | 3 |
| UGa3Pd2 (mp-20899) | 0.0901 | 0.000 | 3 |
| UAl3Ni2 (mp-2903) | 0.1178 | 0.105 | 3 |
| CeGa3Pd2 (mp-3494) | 0.0457 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv La |
Final Energy/Atom-4.3883 eV |
Corrected Energy-26.3296 eV
-26.3296 eV = -26.3296 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 628226
- 601957
- 108386
- 628208
- 628212
- 103031
- 158265
- 628218
- 628222
- 628223
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)