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Y2Co9Cu
Ternary
Overview
Magnetic flux density0.853T
Magnetization density0.073μB Å−3
Total spin moment12.159μB cell−1
MP-reference hull distance0.035eV atom−1
Cell volume166.200Å3
Number of atoms12atoms
Chemical system Y-Co-Cu
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo9CuY2
a, b, c4.926, 4.926, 7.909 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume166.200 Å3
Volume per atom13.850 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP12
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1a | 1 | -6m2 |
| Y2 | Y | 1b | 1 | -6m2 |
| Co1 | Co | 6n | 6 | .m. |
| Co2 | Co | 1f | 1 | -6m2 |
| Co3 | Co | 1c | 1 | -6m2 |
| Co4 | Co | 1e | 1 | -6m2 |
| Cu1 | Cu | 1d | 1 | -6m2 |
Prototype Relationship
Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001
Cell Magnetization
Total spin moment12.159 μB cell−1
Moment per atom1.013 μB atom−1
Magnetization density0.073 μB Å−3
μ0M0.853 T
PAW-sphere total12.773 μB cell−1
Interstitial remainder-0.614 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.502 μB
Transition-metal sublattice13.275 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 2 | -0.502 | -0.251 | -0.253 to -0.249 |
| Co | 9 | 13.251 | 1.472 | 1.376 to 1.491 |
| Cu | 1 | 0.024 | 0.024 | 0.024 to 0.024 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.013 | -0.047 | -0.189 | -0.249 |
| 2 | Y | b | -0.011 | -0.047 | -0.195 | -0.253 |
| 3 | Co | n | -0.004 | -0.034 | 1.528 | 1.490 |
| 4 | Co | n | -0.004 | -0.034 | 1.528 | 1.490 |
| 5 | Co | n | -0.004 | -0.034 | 1.528 | 1.490 |
| 6 | Co | n | -0.004 | -0.034 | 1.528 | 1.490 |
| 7 | Co | n | -0.004 | -0.034 | 1.528 | 1.490 |
| 8 | Co | n | -0.004 | -0.034 | 1.528 | 1.490 |
| 9 | Co | f | -0.006 | -0.040 | 1.421 | 1.376 |
| 10 | Co | c | 0.004 | -0.042 | 1.529 | 1.491 |
| 11 | Co | e | 0.002 | -0.047 | 1.489 | 1.444 |
| 12 | Cu | d | -0.004 | -0.029 | 0.057 | 0.024 |
Convex Hull: Y-Co-Cu
Energy above hull 0.035 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 MAGMOM2*0.6 9*2.0 1*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 = 2*0.6 9*2.0 1*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 × 3
Maximum reciprocal spacing0.29458 Å−1
View exact KPOINTS
pymatgen with grid density = 1140 / number of atoms 0 Gamma 5 5 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 |
| Cu | PAW_PBE Cu_pv 06Sep2000 | 17.000 | 368.605 |