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YCo6
Binary
Overview
Magnetic flux density1.157T
Magnetization density0.099μB Å−3
Total spin moment36.290μB cell−1
MP-reference hull distance0.076eV atom−1
Cell volume365.300Å3
Number of atoms28atoms
Chemical system Y-Co
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo24Y4
a, b, c4.724, 8.791, 8.796 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume365.300 Å3
Volume per atom13.046 Å3 atom−1
Formula units, Z4
Final Symmetry
Space groupI4/mmm (No. 139)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-I 4 2
Pearson symboltI14
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 4a | 4 | 4/mmm |
| Co1 | Co | 8d | 8 | -4m2 |
| Co2 | Co | 16h | 16 | m.2m |
Prototype Relationship
Cell Magnetization
Total spin moment36.290 μB cell−1
Moment per atom1.296 μB atom−1
Magnetization density0.099 μB Å−3
μ0M1.157 T
PAW-sphere total37.196 μB cell−1
Interstitial remainder-0.906 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.796 μB
Transition-metal sublattice37.992 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 4 | -0.796 | -0.199 | -0.199 to -0.199 |
| Co | 24 | 37.992 | 1.583 | 1.537 to 1.673 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.014 | -0.031 | -0.154 | -0.199 |
| 2 | Y | a | -0.014 | -0.031 | -0.154 | -0.199 |
| 3 | Y | a | -0.014 | -0.031 | -0.154 | -0.199 |
| 4 | Y | a | -0.014 | -0.031 | -0.154 | -0.199 |
| 5 | Co | d | -0.007 | -0.034 | 1.713 | 1.673 |
| 6 | Co | d | -0.007 | -0.034 | 1.713 | 1.673 |
| 7 | Co | d | -0.007 | -0.034 | 1.713 | 1.673 |
| 8 | Co | d | -0.007 | -0.034 | 1.713 | 1.673 |
| 9 | Co | d | -0.007 | -0.034 | 1.713 | 1.673 |
| 10 | Co | d | -0.007 | -0.034 | 1.713 | 1.673 |
| 11 | Co | d | -0.007 | -0.034 | 1.713 | 1.673 |
| 12 | Co | d | -0.007 | -0.034 | 1.713 | 1.673 |
| 13 | Co | h | 0.000 | -0.043 | 1.582 | 1.539 |
| 14 | Co | h | 0.000 | -0.043 | 1.582 | 1.539 |
| 15 | Co | h | 0.000 | -0.043 | 1.582 | 1.539 |
| 16 | Co | h | 0.000 | -0.043 | 1.582 | 1.539 |
| 17 | Co | h | 0.000 | -0.043 | 1.582 | 1.539 |
| 18 | Co | h | 0.000 | -0.043 | 1.582 | 1.539 |
| 19 | Co | h | 0.000 | -0.043 | 1.582 | 1.539 |
| 20 | Co | h | 0.000 | -0.043 | 1.582 | 1.539 |
| 21 | Co | h | 0.000 | -0.043 | 1.580 | 1.537 |
| 22 | Co | h | 0.000 | -0.043 | 1.580 | 1.537 |
| 23 | Co | h | 0.000 | -0.043 | 1.580 | 1.537 |
| 24 | Co | h | 0.000 | -0.043 | 1.580 | 1.537 |
| 25 | Co | h | 0.000 | -0.043 | 1.580 | 1.537 |
| 26 | Co | h | 0.000 | -0.043 | 1.580 | 1.537 |
| 27 | Co | h | 0.000 | -0.043 | 1.580 | 1.537 |
| 28 | Co | h | 0.000 | -0.043 | 1.580 | 1.537 |
Convex Hull: Y-Co
Energy above hull 0.076 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 MAGMOM4*0.6 24*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 = 4*0.6 24*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 2 × 2
Maximum reciprocal spacing0.35736 Å−1
View exact KPOINTS
pymatgen with grid density = 1236 / number of atoms 0 Gamma 5 2 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 |