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Y3Co15Zn
Ternary
Overview
Magnetic flux density0.943T
Magnetization density0.081μB Å−3
Total spin moment20.820μB cell−1
MP-reference hull distance0.067eV atom−1
Cell volume257.300Å3
Number of atoms19atoms
Chemical system Y-Co-Zn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo15Y3Zn
a, b, c4.911, 4.911, 12.319 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume257.300 Å3
Volume per atom13.542 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP3m1 (No. 156)
Crystal systemTrigonal
Point group3m
Hall symbolP 3 -2"
Pearson symbolhP19
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1c | 1 | 3m. |
| Y2 | Y | 1c | 1 | 3m. |
| Y3 | Y | 1c | 1 | 3m. |
| Zn1 | Zn | 1b | 1 | 3m. |
| Co1 | Co | 3d | 3 | .m. |
| Co2 | Co | 1b | 1 | 3m. |
| Co3 | Co | 3d | 3 | .m. |
| Co4 | Co | 1b | 1 | 3m. |
| Co5 | Co | 3d | 3 | .m. |
| Co6 | Co | 1a | 1 | 3m. |
| Co7 | Co | 1a | 1 | 3m. |
| Co8 | Co | 1a | 1 | 3m. |
| Co9 | Co | 1c | 1 | 3m. |
Prototype Relationship
Cell Magnetization
Total spin moment20.820 μB cell−1
Moment per atom1.096 μB atom−1
Magnetization density0.081 μB Å−3
μ0M0.943 T
PAW-sphere total21.580 μB cell−1
Interstitial remainder-0.760 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.724 μB
Transition-metal sublattice22.304 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 3 | -0.724 | -0.241 | -0.251 to -0.236 |
| Zn | 1 | -0.055 | -0.055 | -0.055 to -0.055 |
| Co | 15 | 22.359 | 1.491 | 1.361 to 1.613 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | c | -0.006 | -0.046 | -0.185 | -0.236 |
| 2 | Y | c | -0.011 | -0.044 | -0.182 | -0.237 |
| 3 | Y | c | -0.012 | -0.044 | -0.195 | -0.251 |
| 4 | Zn | b | 0.001 | -0.050 | -0.005 | -0.055 |
| 5 | Co | d | -0.006 | -0.039 | 1.509 | 1.465 |
| 6 | Co | d | -0.006 | -0.039 | 1.509 | 1.465 |
| 7 | Co | d | -0.006 | -0.039 | 1.509 | 1.465 |
| 8 | Co | b | 0.008 | -0.035 | 1.636 | 1.609 |
| 9 | Co | d | -0.007 | -0.031 | 1.650 | 1.613 |
| 10 | Co | d | -0.007 | -0.031 | 1.650 | 1.613 |
| 11 | Co | d | -0.007 | -0.031 | 1.650 | 1.613 |
| 12 | Co | b | 0.004 | -0.035 | 1.511 | 1.480 |
| 13 | Co | d | -0.005 | -0.035 | 1.401 | 1.361 |
| 14 | Co | d | -0.005 | -0.035 | 1.401 | 1.361 |
| 15 | Co | d | -0.005 | -0.035 | 1.401 | 1.361 |
| 16 | Co | a | 0.003 | -0.041 | 1.508 | 1.470 |
| 17 | Co | a | -0.000 | -0.027 | 1.479 | 1.451 |
| 18 | Co | a | 0.008 | -0.041 | 1.621 | 1.589 |
| 19 | Co | c | -0.007 | -0.029 | 1.479 | 1.443 |
Convex Hull: Y-Co-Zn
Energy above hull 0.067 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 15*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 15*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 spacing0.29546 Å−1
View exact KPOINTS
pymatgen with grid density = 1151 / 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 |