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Y3Co14Zn
Ternary
Overview
Magnetic flux density0.902T
Magnetization density0.077μB Å−3
Total spin moment19.401μB cell−1
MP-reference hull distance0.024eV atom−1
Cell volume250.820Å3
Number of atoms18atoms
Chemical system Y-Co-Zn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo14Y3Zn
a, b, c4.940, 4.940, 11.866 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume250.820 Å3
Volume per atom13.934 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 | 1b | 1 | -6m2 |
| Y2 | Y | 2g | 2 | 3m. |
| Zn1 | Zn | 1d | 1 | -6m2 |
| Co1 | Co | 2h | 2 | 3m. |
| Co2 | Co | 6n | 6 | .m. |
| Co3 | Co | 3j | 3 | mm2 |
| Co4 | Co | 2i | 2 | 3m. |
| Co5 | Co | 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 moment19.401 μB cell−1
Moment per atom1.078 μB atom−1
Magnetization density0.077 μB Å−3
μ0M0.902 T
PAW-sphere total20.265 μB cell−1
Interstitial remainder-0.864 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.749 μB
Transition-metal sublattice21.014 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 3 | -0.749 | -0.250 | -0.253 to -0.248 |
| Zn | 1 | -0.060 | -0.060 | -0.060 to -0.060 |
| Co | 14 | 21.074 | 1.505 | 1.346 to 1.575 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | b | -0.007 | -0.048 | -0.199 | -0.253 |
| 2 | Y | g | -0.010 | -0.047 | -0.191 | -0.248 |
| 3 | Y | g | -0.010 | -0.047 | -0.191 | -0.248 |
| 4 | Zn | d | -0.003 | -0.054 | -0.004 | -0.060 |
| 5 | Co | h | 0.005 | -0.038 | 1.576 | 1.543 |
| 6 | Co | n | -0.004 | -0.033 | 1.515 | 1.478 |
| 7 | Co | n | -0.004 | -0.033 | 1.515 | 1.478 |
| 8 | Co | n | -0.004 | -0.033 | 1.515 | 1.478 |
| 9 | Co | j | -0.004 | -0.036 | 1.615 | 1.575 |
| 10 | Co | j | -0.004 | -0.036 | 1.615 | 1.575 |
| 11 | Co | j | -0.004 | -0.036 | 1.615 | 1.575 |
| 12 | Co | i | 0.006 | -0.043 | 1.560 | 1.522 |
| 13 | Co | n | -0.004 | -0.033 | 1.517 | 1.480 |
| 14 | Co | n | -0.004 | -0.033 | 1.517 | 1.480 |
| 15 | Co | n | -0.004 | -0.033 | 1.517 | 1.480 |
| 16 | Co | i | 0.006 | -0.043 | 1.558 | 1.520 |
| 17 | Co | h | 0.005 | -0.038 | 1.577 | 1.544 |
| 18 | Co | f | -0.004 | -0.034 | 1.384 | 1.346 |
Convex Hull: Y-Co-Zn
Energy above hull 0.024 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 MAGMOM4*0.6 14*2.0
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 = 4*0.6 14*2.0 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 spacing0.29371 Å−1
View exact KPOINTS
pymatgen with grid density = 1112 / 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 |
| Zn | PAW_PBE Zn 06Sep2000 | 12.000 | 276.727 |
| Co | PAW_PBE Co 02Aug2007 | 9.000 | 267.968 |