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Y2Co9Cu
Ternary
Overview
Magnetic flux density0.908T
Magnetization density0.078μB Å−3
Total spin moment38.579μB cell−1
MP-reference hull distance0.065eV atom−1
Cell volume495.080Å3
Number of atoms36atoms
Chemical system Y-Co-Cu
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo27Cu3Y6
a, b, c4.905, 4.905, 23.759 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume495.080 Å3
Volume per atom13.752 Å3 atom−1
Formula units, Z3
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 | 9b | 9 | .m |
| Co3 | Co | 3a | 3 | 3m |
| Co4 | Co | 3a | 3 | 3m |
| Co5 | Co | 3a | 3 | 3m |
| Cu1 | Cu | 3a | 3 | 3m |
Prototype Relationship
Cell Magnetization
Total spin moment38.579 μB cell−1
Moment per atom1.072 μB atom−1
Magnetization density0.078 μB Å−3
μ0M0.908 T
PAW-sphere total40.014 μB cell−1
Interstitial remainder-1.435 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-1.455 μB
Transition-metal sublattice41.469 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 6 | -1.455 | -0.242 | -0.260 to -0.225 |
| Co | 27 | 41.319 | 1.530 | 1.473 to 1.601 |
| Cu | 3 | 0.150 | 0.050 | 0.050 to 0.050 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.016 | -0.050 | -0.193 | -0.260 |
| 2 | Y | a | -0.009 | -0.043 | -0.172 | -0.225 |
| 3 | Y | a | -0.009 | -0.043 | -0.172 | -0.225 |
| 4 | Y | a | -0.009 | -0.043 | -0.172 | -0.225 |
| 5 | Y | a | -0.016 | -0.050 | -0.193 | -0.260 |
| 6 | Y | a | -0.016 | -0.050 | -0.193 | -0.260 |
| 7 | Co | b | -0.002 | -0.028 | 1.602 | 1.571 |
| 8 | Co | b | -0.002 | -0.028 | 1.602 | 1.571 |
| 9 | Co | b | -0.002 | -0.028 | 1.602 | 1.571 |
| 10 | Co | b | -0.002 | -0.028 | 1.602 | 1.571 |
| 11 | Co | b | -0.002 | -0.028 | 1.602 | 1.571 |
| 12 | Co | b | -0.002 | -0.028 | 1.602 | 1.571 |
| 13 | Co | b | -0.002 | -0.028 | 1.602 | 1.571 |
| 14 | Co | b | -0.002 | -0.028 | 1.602 | 1.571 |
| 15 | Co | b | -0.002 | -0.028 | 1.602 | 1.571 |
| 16 | Co | b | -0.005 | -0.034 | 1.512 | 1.473 |
| 17 | Co | b | -0.005 | -0.034 | 1.512 | 1.473 |
| 18 | Co | b | -0.005 | -0.034 | 1.512 | 1.473 |
| 19 | Co | b | -0.005 | -0.034 | 1.512 | 1.473 |
| 20 | Co | b | -0.005 | -0.034 | 1.512 | 1.473 |
| 21 | Co | b | -0.005 | -0.034 | 1.512 | 1.473 |
| 22 | Co | b | -0.005 | -0.034 | 1.512 | 1.473 |
| 23 | Co | a | -0.004 | -0.031 | 1.546 | 1.512 |
| 24 | Co | a | -0.004 | -0.031 | 1.546 | 1.512 |
| 25 | Co | a | -0.004 | -0.031 | 1.546 | 1.512 |
| 26 | Co | a | 0.002 | -0.034 | 1.559 | 1.528 |
| 27 | Co | a | 0.002 | -0.034 | 1.559 | 1.528 |
| 28 | Co | a | 0.002 | -0.034 | 1.559 | 1.528 |
| 29 | Co | b | -0.005 | -0.034 | 1.512 | 1.473 |
| 30 | Co | b | -0.005 | -0.034 | 1.512 | 1.473 |
| 31 | Co | a | 0.008 | -0.042 | 1.635 | 1.601 |
| 32 | Co | a | 0.008 | -0.042 | 1.635 | 1.601 |
| 33 | Co | a | 0.008 | -0.042 | 1.635 | 1.601 |
| 34 | Cu | a | 0.006 | -0.024 | 0.068 | 0.050 |
| 35 | Cu | a | 0.006 | -0.024 | 0.068 | 0.050 |
| 36 | Cu | a | 0.006 | -0.024 | 0.068 | 0.050 |
Convex Hull: Y-Co-Cu
Energy above hull 0.065 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
PrecisionAccurate
Electronic convergence1e-05 eV
Ionic convergence-0.01 eV Å−1
Initial MAGMOM6*0.6 27*2.0 3*0.6
RelaxationIBRION 1, ISIF 3, NSW 100
View exact INCAR
ADDGRID = True ALGO = Normal EDIFF = 1e-05 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 27*2.0 3*0.6 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Accurate SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 1
Maximum reciprocal spacing0.29582 Å−1
View exact KPOINTS
pymatgen with grid density = 1181 / 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 |
| Cu | PAW_PBE Cu_pv 06Sep2000 | 17.000 | 368.605 |