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Y3Co14Cu
Ternary
Overview
Magnetic flux density0.892T
Magnetization density0.076μB Å−3
Total spin moment19.054μB cell−1
MP-reference hull distance0.028eV atom−1
Cell volume248.920Å3
Number of atoms18atoms
Chemical system Y-Co-Cu
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo14CuY3
a, b, c4.930, 4.930, 11.827 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume248.920 Å3
Volume per atom13.829 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 2h | 2 | 3m. |
| Y2 | Y | 1d | 1 | -6m2 |
| Co1 | Co | 6n | 6 | .m. |
| Co2 | Co | 2g | 2 | 3m. |
| Co3 | Co | 1b | 1 | -6m2 |
| Co4 | Co | 2i | 2 | 3m. |
| Co5 | Co | 3j | 3 | mm2 |
| Cu1 | Cu | 1f | 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 moment19.054 μB cell−1
Moment per atom1.059 μB atom−1
Magnetization density0.076 μB Å−3
μ0M0.892 T
PAW-sphere total19.972 μB cell−1
Interstitial remainder-0.918 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.775 μB
Transition-metal sublattice20.747 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 3 | -0.775 | -0.258 | -0.259 to -0.257 |
| Co | 14 | 20.729 | 1.481 | 1.385 to 1.520 |
| Cu | 1 | 0.018 | 0.018 | 0.018 to 0.018 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | h | -0.013 | -0.048 | -0.198 | -0.259 |
| 2 | Y | d | -0.011 | -0.048 | -0.198 | -0.257 |
| 3 | Y | h | -0.013 | -0.048 | -0.198 | -0.259 |
| 4 | Co | n | -0.004 | -0.035 | 1.518 | 1.480 |
| 5 | Co | n | -0.004 | -0.035 | 1.518 | 1.480 |
| 6 | Co | n | -0.004 | -0.035 | 1.518 | 1.480 |
| 7 | Co | n | -0.004 | -0.035 | 1.518 | 1.480 |
| 8 | Co | n | -0.004 | -0.035 | 1.518 | 1.480 |
| 9 | Co | g | 0.002 | -0.047 | 1.504 | 1.458 |
| 10 | Co | b | -0.006 | -0.041 | 1.432 | 1.385 |
| 11 | Co | n | -0.004 | -0.035 | 1.518 | 1.480 |
| 12 | Co | i | 0.003 | -0.044 | 1.535 | 1.494 |
| 13 | Co | i | 0.003 | -0.044 | 1.535 | 1.494 |
| 14 | Co | j | -0.005 | -0.039 | 1.565 | 1.520 |
| 15 | Co | g | 0.002 | -0.047 | 1.504 | 1.458 |
| 16 | Co | j | -0.005 | -0.039 | 1.565 | 1.520 |
| 17 | Co | j | -0.005 | -0.039 | 1.565 | 1.520 |
| 18 | Cu | f | -0.004 | -0.030 | 0.052 | 0.018 |
Convex Hull: Y-Co-Cu
Energy above hull 0.028 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 MAGMOM3*0.6 14*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 = 3*0.6 14*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 × 2
Maximum reciprocal spacing0.29435 Å−1
View exact KPOINTS
pymatgen with grid density = 1153 / number of atoms 0 Gamma 5 5 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 |
| Cu | PAW_PBE Cu_pv 06Sep2000 | 17.000 | 368.605 |