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Y3Co14
Binary
Overview
Magnetic flux density0.930T
Magnetization density0.080μB Å−3
Total spin moment38.755μB cell−1
MP-reference hull distance0.075eV atom−1
Cell volume485.830Å3
Number of atoms34atoms
Chemical system Y-Co
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo28Y6
a, b, c8.528, 4.922, 11.574 Å
α, β, γ90.000, 89.995, 90.000°
Cell volume485.830 Å3
Volume per atom14.289 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP17
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 4i | 4 | 3m. |
| Y2 | Y | 2e | 2 | -6m2 |
| Co1 | Co | 8n | 8 | .m. |
| Co2 | Co | 4g | 4 | 3m. |
| Co3 | Co | 2c | 2 | -6m2 |
| Co4 | Co | 4n | 4 | .m. |
| Co5 | Co | 4h | 4 | 3m. |
| Co6 | Co | 4k | 4 | mm2 |
| Co7 | Co | 2k | 2 | mm2 |
Prototype Relationship
Cell Magnetization
Total spin moment38.755 μB cell−1
Moment per atom1.140 μB atom−1
Magnetization density0.080 μB Å−3
μ0M0.930 T
PAW-sphere total40.500 μB cell−1
Interstitial remainder-1.745 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-1.610 μB
Transition-metal sublattice42.110 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 6 | -1.610 | -0.268 | -0.285 to -0.260 |
| Co | 28 | 42.110 | 1.504 | 1.408 to 1.523 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | i | -0.013 | -0.049 | -0.197 | -0.260 |
| 2 | Y | i | -0.013 | -0.049 | -0.197 | -0.260 |
| 3 | Y | e | -0.016 | -0.056 | -0.213 | -0.285 |
| 4 | Y | e | -0.016 | -0.056 | -0.213 | -0.285 |
| 5 | Y | i | -0.013 | -0.049 | -0.197 | -0.260 |
| 6 | Y | i | -0.013 | -0.049 | -0.197 | -0.260 |
| 7 | Co | n | -0.003 | -0.035 | 1.557 | 1.519 |
| 8 | Co | n | -0.003 | -0.035 | 1.557 | 1.519 |
| 9 | Co | g | 0.002 | -0.039 | 1.542 | 1.504 |
| 10 | Co | g | 0.002 | -0.039 | 1.542 | 1.504 |
| 11 | Co | c | -0.009 | -0.050 | 1.467 | 1.408 |
| 12 | Co | c | -0.009 | -0.050 | 1.467 | 1.408 |
| 13 | Co | n | -0.003 | -0.035 | 1.557 | 1.519 |
| 14 | Co | n | -0.003 | -0.035 | 1.557 | 1.519 |
| 15 | Co | n | -0.003 | -0.035 | 1.557 | 1.518 |
| 16 | Co | n | -0.003 | -0.035 | 1.557 | 1.518 |
| 17 | Co | n | -0.002 | -0.036 | 1.554 | 1.516 |
| 18 | Co | n | -0.002 | -0.036 | 1.554 | 1.516 |
| 19 | Co | h | 0.001 | -0.045 | 1.567 | 1.523 |
| 20 | Co | h | 0.001 | -0.045 | 1.567 | 1.523 |
| 21 | Co | n | -0.003 | -0.035 | 1.557 | 1.518 |
| 22 | Co | n | -0.003 | -0.035 | 1.557 | 1.518 |
| 23 | Co | g | 0.002 | -0.039 | 1.543 | 1.506 |
| 24 | Co | g | 0.002 | -0.039 | 1.543 | 1.506 |
| 25 | Co | k | -0.006 | -0.039 | 1.539 | 1.495 |
| 26 | Co | k | -0.006 | -0.039 | 1.539 | 1.495 |
| 27 | Co | k | -0.006 | -0.039 | 1.539 | 1.495 |
| 28 | Co | k | -0.006 | -0.039 | 1.539 | 1.495 |
| 29 | Co | k | -0.005 | -0.040 | 1.541 | 1.496 |
| 30 | Co | k | -0.005 | -0.040 | 1.541 | 1.496 |
| 31 | Co | h | 0.001 | -0.045 | 1.565 | 1.521 |
| 32 | Co | h | 0.001 | -0.045 | 1.565 | 1.521 |
| 33 | Co | n | -0.002 | -0.036 | 1.555 | 1.517 |
| 34 | Co | n | -0.002 | -0.036 | 1.555 | 1.517 |
Convex Hull: Y-Co
Energy above hull 0.075 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
PrecisionNormal
Electronic convergence0.0001 eV
Ionic convergence-0.01 eV Å−1
Initial MAGMOM6*0.6 28*2.0
RelaxationIBRION 1, ISIF 3, NSW 100
View exact INCAR
ADDGRID = True ALGO = Normal EDIFF = 0.0001 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 28*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh2 × 5 × 2
Maximum reciprocal spacing0.36839 Å−1
View exact KPOINTS
pymatgen with grid density = 1086 / number of atoms 0 Gamma 2 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 |