material
Y2Co17
ID:
mp-570718
DOI:
10.17188/1275875
Final Magnetic Moment51.166 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-0.091 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. |
Density8.11 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 |
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> | 179.1 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 232.8 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 201.6 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 268.8 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 67.2 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 232.8 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 134.4 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 134.4 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 232.8 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 67.2 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 232.8 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 67.2 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 298.5 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 238.8 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 201.6 |
| BN (mp-984) | <1 1 0> | <1 0 1> | 269.7 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 59.7 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 268.8 |
| BN (mp-984) | <1 1 1> | <1 1 0> | 232.8 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 59.7 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 59.7 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 268.8 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 268.8 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 238.8 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 298.5 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 59.7 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 298.5 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 298.5 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 134.4 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 238.8 |
| CdS (mp-672) | <1 0 1> | <1 1 0> | 232.8 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 298.5 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 268.8 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 268.8 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 179.1 |
| TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 201.6 |
| SiC (mp-7631) | <0 0 1> | <1 1 0> | 116.4 |
| Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 201.6 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 179.1 |
| MgO (mp-1265) | <1 1 0> | <1 0 0> | 201.6 |
| TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 232.8 |
| GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 134.4 |
| GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 232.8 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 238.8 |
| Mg (mp-153) | <1 1 0> | <1 0 0> | 268.8 |
| Mg (mp-153) | <1 1 1> | <1 0 0> | 268.8 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 298.5 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 179.1 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 179.1 |
| PbS (mp-21276) | <1 1 0> | <1 0 0> | 201.6 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Er2Co17 (mp-2531) | 0.1073 | 0.000 | 2 |
| Ce2Co17 (mp-2216) | 0.1344 | 0.000 | 2 |
| Dy2Co17 (mp-569638) | 0.0423 | 0.000 | 2 |
| Nd2Ni17 (mp-570596) | 0.1327 | 0.031 | 2 |
| Ho2Co17 (mp-1023) | 0.0822 | 0.000 | 2 |
| Ce(Al5Ru)2 (mp-31364) | 0.5415 | 0.000 | 3 |
| Sm2Cr2Fe15 (mp-3890) | 0.5479 | 0.040 | 3 |
| U(Al5Fe)2 (mp-20548) | 0.5373 | 0.000 | 3 |
| ThCo9Si2 (mp-17474) | 0.5260 | 0.000 | 3 |
| SmCo9Si2 (mp-17623) | 0.5292 | 0.031 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Co |
Final Energy/Atom-7.1335 eV |
Corrected Energy-271.0745 eV
-271.0745 eV = -271.0745 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 602656
- 108324
- 602664
- 625643
- 625583
- 625647
- 625566
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)