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Y3Co13Ti
Ternary
Overview
Magnetic flux density0.738T
Magnetization density0.063μB Å−3
Total spin moment46.035μB cell−1
MP-reference hull distance0.075eV atom−1
Cell volume727.700Å3
Number of atoms51atoms
Chemical system Y-Co-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo39Ti3Y9
a, b, c4.894, 4.894, 35.077 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume727.700 Å3
Volume per atom14.269 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR3m (No. 160)
Crystal systemTrigonal
Point group3m
Hall symbolR 3 -2"
Pearson symbolhR17
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 3a | 3 | 3m |
| Y2 | Y | 3a | 3 | 3m |
| Y3 | Y | 3a | 3 | 3m |
| Ti1 | Ti | 3a | 3 | 3m |
| Co1 | Co | 3a | 3 | 3m |
| Co2 | Co | 3a | 3 | 3m |
| Co3 | Co | 9b | 9 | .m |
| Co4 | Co | 9b | 9 | .m |
| Co5 | Co | 9b | 9 | .m |
| Co6 | Co | 3a | 3 | 3m |
| Co7 | Co | 3a | 3 | 3m |
Prototype Relationship
Cell Magnetization
Total spin moment46.035 μB cell−1
Moment per atom0.903 μB atom−1
Magnetization density0.063 μB Å−3
μ0M0.738 T
PAW-sphere total48.708 μB cell−1
Interstitial remainder-2.673 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-2.163 μB
Transition-metal sublattice50.871 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 9 | -2.163 | -0.240 | -0.253 to -0.216 |
| Ti | 3 | -2.499 | -0.833 | -0.833 to -0.833 |
| Co | 39 | 53.370 | 1.368 | 1.248 to 1.505 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.011 | -0.060 | -0.182 | -0.253 |
| 2 | Y | a | -0.010 | -0.042 | -0.164 | -0.216 |
| 3 | Y | a | -0.010 | -0.042 | -0.164 | -0.216 |
| 4 | Y | a | -0.010 | -0.052 | -0.190 | -0.252 |
| 5 | Y | a | -0.010 | -0.052 | -0.190 | -0.252 |
| 6 | Y | a | -0.010 | -0.052 | -0.190 | -0.252 |
| 7 | Y | a | -0.011 | -0.060 | -0.182 | -0.253 |
| 8 | Y | a | -0.011 | -0.060 | -0.182 | -0.253 |
| 9 | Y | a | -0.010 | -0.042 | -0.164 | -0.216 |
| 10 | Ti | a | -0.018 | -0.052 | -0.762 | -0.833 |
| 11 | Ti | a | -0.018 | -0.052 | -0.762 | -0.833 |
| 12 | Ti | a | -0.018 | -0.052 | -0.762 | -0.833 |
| 13 | Co | a | -0.002 | -0.045 | 1.295 | 1.248 |
| 14 | Co | a | -0.002 | -0.045 | 1.295 | 1.248 |
| 15 | Co | a | 0.002 | -0.035 | 1.511 | 1.478 |
| 16 | Co | a | -0.002 | -0.045 | 1.295 | 1.248 |
| 17 | Co | b | -0.004 | -0.032 | 1.526 | 1.490 |
| 18 | Co | b | -0.004 | -0.032 | 1.526 | 1.490 |
| 19 | Co | b | -0.004 | -0.032 | 1.526 | 1.490 |
| 20 | Co | b | -0.004 | -0.032 | 1.526 | 1.490 |
| 21 | Co | b | -0.004 | -0.032 | 1.526 | 1.490 |
| 22 | Co | b | -0.004 | -0.032 | 1.526 | 1.490 |
| 23 | Co | b | -0.004 | -0.032 | 1.526 | 1.490 |
| 24 | Co | a | 0.002 | -0.035 | 1.511 | 1.478 |
| 25 | Co | a | 0.002 | -0.035 | 1.511 | 1.478 |
| 26 | Co | b | -0.003 | -0.034 | 1.289 | 1.253 |
| 27 | Co | b | -0.004 | -0.032 | 1.526 | 1.490 |
| 28 | Co | b | -0.004 | -0.032 | 1.526 | 1.490 |
| 29 | Co | b | -0.003 | -0.034 | 1.289 | 1.253 |
| 30 | Co | b | -0.003 | -0.034 | 1.289 | 1.253 |
| 31 | Co | b | -0.003 | -0.034 | 1.289 | 1.253 |
| 32 | Co | b | -0.003 | -0.034 | 1.289 | 1.253 |
| 33 | Co | b | -0.002 | -0.027 | 1.363 | 1.334 |
| 34 | Co | b | -0.002 | -0.027 | 1.363 | 1.334 |
| 35 | Co | b | -0.002 | -0.027 | 1.363 | 1.334 |
| 36 | Co | b | -0.002 | -0.027 | 1.363 | 1.334 |
| 37 | Co | b | -0.002 | -0.027 | 1.363 | 1.334 |
| 38 | Co | b | -0.003 | -0.034 | 1.289 | 1.253 |
| 39 | Co | b | -0.003 | -0.034 | 1.289 | 1.253 |
| 40 | Co | b | -0.003 | -0.034 | 1.289 | 1.253 |
| 41 | Co | b | -0.003 | -0.034 | 1.289 | 1.253 |
| 42 | Co | a | -0.008 | -0.048 | 1.384 | 1.328 |
| 43 | Co | a | -0.008 | -0.048 | 1.384 | 1.328 |
| 44 | Co | a | -0.008 | -0.048 | 1.384 | 1.328 |
| 45 | Co | b | -0.002 | -0.027 | 1.363 | 1.334 |
| 46 | Co | b | -0.002 | -0.027 | 1.363 | 1.334 |
| 47 | Co | a | 0.006 | -0.038 | 1.537 | 1.505 |
| 48 | Co | a | 0.006 | -0.038 | 1.537 | 1.505 |
| 49 | Co | a | 0.006 | -0.038 | 1.537 | 1.505 |
| 50 | Co | b | -0.002 | -0.027 | 1.363 | 1.334 |
| 51 | Co | b | -0.002 | -0.027 | 1.363 | 1.334 |
Convex Hull: Y-Co-Ti
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
PrecisionAccurate
Electronic convergence1e-05 eV
Ionic convergence-0.01 eV Å−1
Initial MAGMOM12*0.6 39*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 = 12*0.6 39*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 × 1
Maximum reciprocal spacing0.29647 Å−1
View exact KPOINTS
pymatgen with grid density = 1071 / number of atoms 0 Gamma 5 5 1
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Y | PAW_PBE Y_sv 06Sep2000 | 11.000 | 211.641 |
| Ti | PAW_PBE Ti_pv 07Sep2000 | 10.000 | 222.338 |
| Co | PAW_PBE Co 02Aug2007 | 9.000 | 267.968 |