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YCo18
Binary
Overview
Magnetic flux density1.478T
Magnetization density0.127μB Å−3
Total spin moment28.958μB cell−1
MP-reference hull distance0.088eV atom−1
Cell volume228.340Å3
Number of atoms19atoms
Chemical system Y-Co
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo18Y
a, b, c6.391, 6.391, 6.393 Å
α, β, γ71.611, 71.616, 71.663°
Cell volume228.340 Å3
Volume per atom12.018 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupR32 (No. 155)
Crystal systemTrigonal
Point group32
Hall symbolR 3 2"
Pearson symbolhR19
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1b | 1 | 32 |
| Co1 | Co | 3d | 3 | .2 |
| Co2 | Co | 6f | 6 | 1 |
| Co3 | Co | 6f | 6 | 1 |
| Co4 | Co | 2c | 2 | 3. |
| Co5 | Co | 1a | 1 | 32 |
Prototype Relationship
Cell Magnetization
Total spin moment28.958 μB cell−1
Moment per atom1.524 μB atom−1
Magnetization density0.127 μB Å−3
μ0M1.478 T
PAW-sphere total29.498 μB cell−1
Interstitial remainder-0.540 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.247 μB
Transition-metal sublattice29.745 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | -0.247 | -0.247 | -0.247 to -0.247 |
| Co | 18 | 29.745 | 1.652 | 1.592 to 1.811 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | b | -0.011 | -0.042 | -0.194 | -0.247 |
| 2 | Co | d | -0.003 | -0.045 | 1.851 | 1.803 |
| 3 | Co | f | -0.006 | -0.048 | 1.693 | 1.639 |
| 4 | Co | f | -0.011 | -0.054 | 1.657 | 1.592 |
| 5 | Co | c | -0.010 | -0.045 | 1.669 | 1.613 |
| 6 | Co | c | -0.010 | -0.045 | 1.665 | 1.610 |
| 7 | Co | f | -0.011 | -0.054 | 1.658 | 1.593 |
| 8 | Co | d | -0.003 | -0.045 | 1.857 | 1.809 |
| 9 | Co | f | -0.011 | -0.054 | 1.657 | 1.592 |
| 10 | Co | f | -0.006 | -0.048 | 1.692 | 1.638 |
| 11 | Co | f | -0.006 | -0.048 | 1.692 | 1.638 |
| 12 | Co | d | -0.003 | -0.045 | 1.859 | 1.811 |
| 13 | Co | a | -0.011 | -0.042 | 1.768 | 1.715 |
| 14 | Co | f | -0.011 | -0.054 | 1.658 | 1.592 |
| 15 | Co | f | -0.011 | -0.054 | 1.657 | 1.592 |
| 16 | Co | f | -0.006 | -0.048 | 1.692 | 1.638 |
| 17 | Co | f | -0.011 | -0.054 | 1.657 | 1.592 |
| 18 | Co | f | -0.006 | -0.048 | 1.692 | 1.638 |
| 19 | Co | f | -0.006 | -0.048 | 1.694 | 1.640 |
Convex Hull: Y-Co
Energy above hull 0.088 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 MAGMOM1*0.6 18*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 = 1*0.6 18*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeMonkhorst
Mesh4 × 4 × 4
Maximum reciprocal spacing0.26673 Å−1
View exact KPOINTS
pymatgen with grid density = 1365 / number of atoms 0 Monkhorst 4 4 4
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 |