material
HoCo5
ID:
mp-2435
DOI:
10.17188/1200047
Final Magnetic Moment7.107 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-0.111 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density9.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHoCo3 + Ho2Co17 |
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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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> | 187.7 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 135.6 |
| AlN (mp-661) | <0 0 1> | <1 1 1> | 118.5 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 77.5 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 77.5 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 312.8 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 142.3 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 310.0 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 155.0 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 155.0 |
| GaAs (mp-2534) | <1 0 0> | <1 0 1> | 199.2 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 134.2 |
| GaAs (mp-2534) | <1 1 1> | <1 0 0> | 271.3 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 284.6 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 271.1 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 62.6 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 96.9 |
| GaN (mp-804) | <1 0 1> | <1 0 1> | 56.9 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 208.5 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 268.5 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 20.9 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 104.3 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 234.9 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 100.7 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 83.4 |
| KCl (mp-23193) | <1 0 0> | <1 0 1> | 284.6 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 271.1 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 256.2 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 310.0 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 271.3 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 193.8 |
| DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 276.6 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 134.2 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 166.8 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 62.6 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 187.7 |
| InAs (mp-20305) | <1 1 0> | <1 1 1> | 158.0 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 199.2 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 134.2 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 83.4 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 271.3 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 77.5 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 67.1 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 62.6 |
| CdS (mp-672) | <1 0 0> | <1 1 1> | 118.5 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 232.5 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 329.4 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 251.9 |
| LiF (mp-1138) | <1 1 0> | <1 0 1> | 142.3 |
| LiF (mp-1138) | <1 0 0> | <1 0 1> | 199.2 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| SmNi5 (mp-1075) | 0.0018 | 0.000 | 2 |
| SmCu5 (mp-227) | 0.0104 | 0.000 | 2 |
| DyCo5 (mp-2551) | 0.0218 | 0.026 | 2 |
| LaIr5 (mp-1384) | 0.0134 | 0.085 | 2 |
| ErCo5 (mp-2740) | 0.0215 | 0.032 | 2 |
| UGa3Pd2 (mp-20899) | 0.0063 | 0.000 | 3 |
| CeZn3Cu2 (mp-7247) | 0.0496 | 0.000 | 3 |
| LaNi3Rh2 (mp-1018743) | 0.1520 | 0.078 | 3 |
| CeZn3Pd2 (mp-13118) | 0.1084 | 0.000 | 3 |
| CeGa3Pd2 (mp-3494) | 0.0474 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Co Ho_3 |
Final Energy/Atom-6.7992 eV |
Corrected Energy-40.7952 eV
-40.7952 eV = -40.7952 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 623841
- 165442
- 623848
- 164400
- 623864
- 102488
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)