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YCo5
Binary
Overview
Magnetic flux density1.038T
Magnetization density0.089μB Å−3
Total spin moment43.290μB cell−1
MP-reference hull distance0.063eV atom−1
Cell volume485.600Å3
Number of atoms36atoms
Chemical system Y-Co
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo30Y6
a, b, c4.853, 4.853, 23.810 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume485.600 Å3
Volume per atom13.489 Å3 atom−1
Formula units, Z6
Final Symmetry
Space groupR3m (No. 160)
Crystal systemTrigonal
Point group3m
Hall symbolR 3 -2"
Pearson symbolhR12
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 3a | 3 | 3m |
| Y2 | Y | 3a | 3 | 3m |
| Co1 | Co | 9b | 9 | .m |
| Co2 | Co | 3a | 3 | 3m |
| Co3 | Co | 9b | 9 | .m |
| Co4 | Co | 3a | 3 | 3m |
| Co5 | Co | 3a | 3 | 3m |
| Co6 | Co | 3a | 3 | 3m |
Prototype Relationship
Cell Magnetization
Total spin moment43.290 μB cell−1
Moment per atom1.202 μB atom−1
Magnetization density0.089 μB Å−3
μ0M1.038 T
PAW-sphere total44.553 μB cell−1
Interstitial remainder-1.263 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-1.491 μB
Transition-metal sublattice46.044 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 6 | -1.491 | -0.249 | -0.268 to -0.229 |
| Co | 30 | 46.044 | 1.535 | 1.432 to 1.830 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.012 | -0.043 | -0.174 | -0.229 |
| 2 | Y | a | -0.018 | -0.055 | -0.195 | -0.268 |
| 3 | Y | a | -0.018 | -0.055 | -0.195 | -0.268 |
| 4 | Y | a | -0.018 | -0.055 | -0.195 | -0.268 |
| 5 | Y | a | -0.012 | -0.043 | -0.174 | -0.229 |
| 6 | Y | a | -0.012 | -0.043 | -0.174 | -0.229 |
| 7 | Co | b | -0.006 | -0.040 | 1.478 | 1.432 |
| 8 | Co | b | -0.006 | -0.040 | 1.478 | 1.432 |
| 9 | Co | b | -0.006 | -0.040 | 1.478 | 1.432 |
| 10 | Co | b | -0.006 | -0.040 | 1.478 | 1.432 |
| 11 | Co | b | -0.006 | -0.040 | 1.478 | 1.432 |
| 12 | Co | b | -0.006 | -0.040 | 1.478 | 1.432 |
| 13 | Co | b | -0.006 | -0.040 | 1.478 | 1.432 |
| 14 | Co | b | -0.006 | -0.040 | 1.478 | 1.432 |
| 15 | Co | b | -0.006 | -0.040 | 1.478 | 1.432 |
| 16 | Co | a | 0.001 | -0.039 | 1.524 | 1.486 |
| 17 | Co | b | -0.004 | -0.038 | 1.614 | 1.572 |
| 18 | Co | b | -0.004 | -0.038 | 1.614 | 1.572 |
| 19 | Co | b | -0.004 | -0.038 | 1.614 | 1.572 |
| 20 | Co | b | -0.004 | -0.038 | 1.614 | 1.572 |
| 21 | Co | a | 0.001 | -0.039 | 1.524 | 1.486 |
| 22 | Co | a | 0.001 | -0.039 | 1.524 | 1.486 |
| 23 | Co | b | -0.004 | -0.038 | 1.614 | 1.572 |
| 24 | Co | b | -0.004 | -0.038 | 1.614 | 1.572 |
| 25 | Co | b | -0.004 | -0.038 | 1.614 | 1.572 |
| 26 | Co | a | 0.011 | -0.038 | 1.857 | 1.830 |
| 27 | Co | a | 0.011 | -0.038 | 1.857 | 1.830 |
| 28 | Co | a | 0.011 | -0.038 | 1.857 | 1.830 |
| 29 | Co | b | -0.004 | -0.038 | 1.614 | 1.572 |
| 30 | Co | b | -0.004 | -0.038 | 1.614 | 1.572 |
| 31 | Co | a | 0.007 | -0.048 | 1.585 | 1.544 |
| 32 | Co | a | 0.007 | -0.048 | 1.585 | 1.544 |
| 33 | Co | a | -0.004 | -0.042 | 1.522 | 1.476 |
| 34 | Co | a | 0.007 | -0.048 | 1.585 | 1.544 |
| 35 | Co | a | -0.004 | -0.042 | 1.522 | 1.476 |
| 36 | Co | a | -0.004 | -0.042 | 1.522 | 1.476 |
Convex Hull: Y-Co
Energy above hull 0.063 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 30*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 30*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 1
Maximum reciprocal spacing0.29901 Å−1
View exact KPOINTS
pymatgen with grid density = 1224 / number of atoms 0 Gamma 5 5 1
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 |