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Y3Co16
Binary
Overview
Magnetic flux density1.048T
Magnetization density0.090μB Å−3
Total spin moment45.858μB cell−1
MP-reference hull distance0.083eV atom−1
Cell volume509.950Å3
Number of atoms38atoms
Chemical system Y-Co
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo32Y6
a, b, c4.897, 8.502, 12.248 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume509.950 Å3
Volume per atom13.420 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupP6/mmm (No. 191)
Crystal systemHexagonal
Point group6/mmm
Hall symbol-P 6 2
Pearson symbolhP19
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 2a | 2 | 6/mmm |
| Y2 | Y | 4e | 4 | 6mm |
| Co1 | Co | 8h | 8 | 3m. |
| Co2 | Co | 4g | 4 | mmm |
| Co3 | Co | 4i | 4 | 2mm |
| Co4 | Co | 8i | 8 | 2mm |
| Co5 | Co | 2g | 2 | mmm |
| Co6 | Co | 2b | 2 | 6/mmm |
| Co7 | Co | 4c | 4 | -6m2 |
Prototype Relationship
Cell Magnetization
Total spin moment45.858 μB cell−1
Moment per atom1.207 μB atom−1
Magnetization density0.090 μB Å−3
μ0M1.048 T
PAW-sphere total47.342 μB cell−1
Interstitial remainder-1.484 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-1.456 μB
Transition-metal sublattice48.798 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 6 | -1.456 | -0.243 | -0.253 to -0.237 |
| Co | 32 | 48.798 | 1.525 | 1.397 to 1.684 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.008 | -0.047 | -0.198 | -0.253 |
| 2 | Y | a | -0.008 | -0.047 | -0.198 | -0.253 |
| 3 | Y | e | -0.014 | -0.044 | -0.180 | -0.238 |
| 4 | Y | e | -0.014 | -0.044 | -0.180 | -0.238 |
| 5 | Y | e | -0.014 | -0.044 | -0.180 | -0.237 |
| 6 | Y | e | -0.014 | -0.044 | -0.180 | -0.237 |
| 7 | Co | h | 0.007 | -0.034 | 1.650 | 1.623 |
| 8 | Co | h | 0.007 | -0.034 | 1.650 | 1.623 |
| 9 | Co | g | -0.006 | -0.033 | 1.723 | 1.684 |
| 10 | Co | g | -0.006 | -0.033 | 1.723 | 1.684 |
| 11 | Co | g | -0.006 | -0.033 | 1.723 | 1.684 |
| 12 | Co | g | -0.006 | -0.033 | 1.723 | 1.684 |
| 13 | Co | h | 0.007 | -0.034 | 1.650 | 1.623 |
| 14 | Co | h | 0.007 | -0.034 | 1.650 | 1.623 |
| 15 | Co | i | -0.005 | -0.038 | 1.478 | 1.434 |
| 16 | Co | i | -0.005 | -0.038 | 1.478 | 1.434 |
| 17 | Co | h | 0.007 | -0.035 | 1.641 | 1.613 |
| 18 | Co | h | 0.007 | -0.035 | 1.641 | 1.613 |
| 19 | Co | i | -0.005 | -0.038 | 1.473 | 1.429 |
| 20 | Co | i | -0.005 | -0.038 | 1.473 | 1.429 |
| 21 | Co | i | -0.005 | -0.038 | 1.473 | 1.429 |
| 22 | Co | i | -0.005 | -0.038 | 1.473 | 1.429 |
| 23 | Co | g | -0.007 | -0.034 | 1.715 | 1.675 |
| 24 | Co | g | -0.007 | -0.034 | 1.715 | 1.675 |
| 25 | Co | i | -0.005 | -0.038 | 1.468 | 1.424 |
| 26 | Co | i | -0.005 | -0.038 | 1.468 | 1.424 |
| 27 | Co | i | -0.005 | -0.038 | 1.468 | 1.424 |
| 28 | Co | i | -0.005 | -0.038 | 1.468 | 1.424 |
| 29 | Co | h | 0.007 | -0.035 | 1.641 | 1.613 |
| 30 | Co | h | 0.007 | -0.035 | 1.641 | 1.613 |
| 31 | Co | i | -0.005 | -0.039 | 1.471 | 1.427 |
| 32 | Co | i | -0.005 | -0.039 | 1.471 | 1.427 |
| 33 | Co | b | -0.004 | -0.027 | 1.429 | 1.397 |
| 34 | Co | b | -0.004 | -0.027 | 1.429 | 1.397 |
| 35 | Co | c | 0.001 | -0.038 | 1.497 | 1.460 |
| 36 | Co | c | 0.001 | -0.038 | 1.497 | 1.460 |
| 37 | Co | c | 0.001 | -0.038 | 1.497 | 1.460 |
| 38 | Co | c | 0.001 | -0.038 | 1.497 | 1.460 |
Convex Hull: Y-Co
Energy above hull 0.083 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 MAGMOM6*0.6 32*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 = 6*0.6 32*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 2 × 2
Maximum reciprocal spacing0.36951 Å−1
View exact KPOINTS
pymatgen with grid density = 1210 / number of atoms 0 Gamma 5 2 2
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 |