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Y3Co14
Binary
Overview
Magnetic flux density0.966T
Magnetization density0.083μB Å−3
Total spin moment20.200μB cell−1
MP-reference hull distance0.061eV atom−1
Cell volume243.630Å3
Number of atoms17atoms
Chemical system Y-Co
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo14Y3
a, b, c8.405, 3.979, 8.409 Å
α, β, γ90.000, 119.970, 90.000°
Cell volume243.630 Å3
Volume per atom14.331 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-62m (No. 189)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 -2
Pearson symbolhP17
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 3g | 3 | m2m |
| Co1 | Co | 6j | 6 | m.. |
| Co2 | Co | 3f | 3 | m2m |
| Co3 | Co | 2d | 2 | -6.. |
| Co4 | Co | 3g | 3 | m2m |
Prototype Relationship
Cell Magnetization
Total spin moment20.200 μB cell−1
Moment per atom1.188 μB atom−1
Magnetization density0.083 μB Å−3
μ0M0.966 T
PAW-sphere total21.005 μB cell−1
Interstitial remainder-0.805 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.722 μB
Transition-metal sublattice21.727 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 3 | -0.722 | -0.241 | -0.241 to -0.240 |
| Co | 14 | 21.727 | 1.552 | 1.475 to 1.610 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | g | -0.011 | -0.048 | -0.182 | -0.241 |
| 2 | Y | g | -0.011 | -0.048 | -0.181 | -0.240 |
| 3 | Y | g | -0.011 | -0.048 | -0.182 | -0.241 |
| 4 | Co | j | -0.004 | -0.033 | 1.624 | 1.587 |
| 5 | Co | f | 0.001 | -0.036 | 1.565 | 1.530 |
| 6 | Co | f | 0.001 | -0.036 | 1.562 | 1.526 |
| 7 | Co | j | -0.004 | -0.033 | 1.623 | 1.586 |
| 8 | Co | j | -0.004 | -0.033 | 1.617 | 1.580 |
| 9 | Co | d | 0.004 | -0.038 | 1.632 | 1.598 |
| 10 | Co | g | 0.002 | -0.047 | 1.527 | 1.482 |
| 11 | Co | d | 0.004 | -0.038 | 1.644 | 1.610 |
| 12 | Co | g | 0.002 | -0.047 | 1.525 | 1.480 |
| 13 | Co | j | -0.004 | -0.033 | 1.618 | 1.580 |
| 14 | Co | j | -0.004 | -0.033 | 1.621 | 1.584 |
| 15 | Co | f | 0.001 | -0.036 | 1.563 | 1.528 |
| 16 | Co | j | -0.004 | -0.033 | 1.618 | 1.581 |
| 17 | Co | g | 0.002 | -0.047 | 1.520 | 1.475 |
Convex Hull: Y-Co
Energy above hull 0.061 eV/atom
Reference set loading
Candidates on this hull loading
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VASP Calculation
MethodCollinear spin-polarized DFT
Exchange-correlationPBE
Plane-wave cutoff520.0 eV
PrecisionNormal
Electronic convergence0.0001 eV
Ionic convergence-0.01 eV Å−1
Initial MAGMOM3*0.6 14*2.0
RelaxationIBRION 1, ISIF 3, NSW 100
View exact INCAR
ADDGRID = True ALGO = Normal EDIFF = 0.0001 EDIFFG = -0.01 ENCUT = 520.0 IBRION = 1 ISIF = 3 ISMEAR = 1 ISPIN = 2 LAECHG = False LASPH = True LCHARG = False LMAXMIX = 4 LORBIT = 11 LREAL = Auto LWAVE = False MAGMOM = 3*0.6 14*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh3 × 6 × 3
Maximum reciprocal spacing0.28764 Å−1
View exact KPOINTS
pymatgen with grid density = 1164 / number of atoms 0 Gamma 3 6 3
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Y | PAW_PBE Y_sv 06Sep2000 | 11.000 | 211.641 |
| Co | PAW_PBE Co 02Aug2007 | 9.000 | 267.968 |