Drag to rotate; scroll to zoom. Supercell selection affects only the viewer.
Y2Co15Ti2
Ternary
Overview
Magnetic flux density0.865T
Magnetization density0.074μB Å−3
Total spin moment55.265μB cell−1
MP-reference hull distance0.010eV atom−1
Cell volume744.510Å3
Number of atoms57atoms
Chemical system Y-Co-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo45Ti6Y6
a, b, c8.361, 8.361, 12.299 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume744.510 Å3
Volume per atom13.062 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR-3m (No. 166)
Crystal systemTrigonal
Point group-3m
Hall symbol-R 3 2"
Pearson symbolhR19
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 6c | 6 | 3m |
| Ti1 | Ti | 6c | 6 | 3m |
| Co1 | Co | 18g | 18 | .2 |
| Co2 | Co | 18h | 18 | .m |
| Co3 | Co | 9e | 9 | .2/m |
Prototype Relationship
Parent prototypeTh2Zn17-type (A17B2)
Parent space groupR-3m (No. 166)
AFLOW ANRL labelA17B2_hR19_166_cegh_c-001
Cell Magnetization
Total spin moment55.265 μB cell−1
Moment per atom0.970 μB atom−1
Magnetization density0.074 μB Å−3
μ0M0.865 T
PAW-sphere total57.633 μB cell−1
Interstitial remainder-2.368 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-1.326 μB
Transition-metal sublattice58.959 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 6 | -1.326 | -0.221 | -0.221 to -0.221 |
| Ti | 6 | -3.510 | -0.585 | -0.585 to -0.585 |
| Co | 45 | 62.469 | 1.388 | 1.235 to 1.521 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | c | -0.010 | -0.047 | -0.164 | -0.221 |
| 2 | Y | c | -0.010 | -0.047 | -0.164 | -0.221 |
| 3 | Y | c | -0.010 | -0.047 | -0.164 | -0.221 |
| 4 | Y | c | -0.010 | -0.047 | -0.164 | -0.221 |
| 5 | Y | c | -0.010 | -0.047 | -0.164 | -0.221 |
| 6 | Y | c | -0.010 | -0.047 | -0.164 | -0.221 |
| 7 | Ti | c | -0.017 | -0.053 | -0.515 | -0.585 |
| 8 | Ti | c | -0.017 | -0.053 | -0.515 | -0.585 |
| 9 | Ti | c | -0.017 | -0.053 | -0.515 | -0.585 |
| 10 | Ti | c | -0.017 | -0.053 | -0.515 | -0.585 |
| 11 | Ti | c | -0.017 | -0.053 | -0.515 | -0.585 |
| 12 | Ti | c | -0.017 | -0.053 | -0.515 | -0.585 |
| 13 | Co | g | 0.001 | -0.034 | 1.554 | 1.521 |
| 14 | Co | g | 0.001 | -0.034 | 1.554 | 1.521 |
| 15 | Co | g | 0.001 | -0.034 | 1.554 | 1.521 |
| 16 | Co | g | 0.001 | -0.034 | 1.554 | 1.521 |
| 17 | Co | g | 0.001 | -0.034 | 1.554 | 1.521 |
| 18 | Co | g | 0.001 | -0.034 | 1.554 | 1.521 |
| 19 | Co | g | 0.001 | -0.034 | 1.554 | 1.521 |
| 20 | Co | g | 0.001 | -0.034 | 1.554 | 1.521 |
| 21 | Co | g | 0.001 | -0.034 | 1.554 | 1.521 |
| 22 | Co | g | 0.001 | -0.034 | 1.554 | 1.521 |
| 23 | Co | g | 0.001 | -0.034 | 1.554 | 1.521 |
| 24 | Co | g | 0.001 | -0.034 | 1.554 | 1.521 |
| 25 | Co | g | 0.001 | -0.034 | 1.554 | 1.521 |
| 26 | Co | g | 0.001 | -0.034 | 1.554 | 1.521 |
| 27 | Co | g | 0.001 | -0.034 | 1.554 | 1.521 |
| 28 | Co | g | 0.001 | -0.034 | 1.554 | 1.521 |
| 29 | Co | g | 0.001 | -0.034 | 1.554 | 1.521 |
| 30 | Co | g | 0.001 | -0.034 | 1.554 | 1.521 |
| 31 | Co | h | -0.004 | -0.045 | 1.380 | 1.332 |
| 32 | Co | h | -0.004 | -0.045 | 1.380 | 1.332 |
| 33 | Co | h | -0.004 | -0.045 | 1.380 | 1.332 |
| 34 | Co | h | -0.004 | -0.045 | 1.380 | 1.332 |
| 35 | Co | h | -0.004 | -0.045 | 1.380 | 1.332 |
| 36 | Co | h | -0.004 | -0.045 | 1.380 | 1.332 |
| 37 | Co | h | -0.004 | -0.045 | 1.380 | 1.332 |
| 38 | Co | h | -0.004 | -0.045 | 1.380 | 1.332 |
| 39 | Co | e | -0.008 | -0.043 | 1.286 | 1.235 |
| 40 | Co | e | -0.008 | -0.043 | 1.286 | 1.235 |
| 41 | Co | e | -0.008 | -0.043 | 1.286 | 1.235 |
| 42 | Co | e | -0.008 | -0.043 | 1.286 | 1.235 |
| 43 | Co | e | -0.008 | -0.043 | 1.286 | 1.235 |
| 44 | Co | e | -0.008 | -0.043 | 1.286 | 1.235 |
| 45 | Co | h | -0.004 | -0.045 | 1.380 | 1.332 |
| 46 | Co | h | -0.004 | -0.045 | 1.380 | 1.332 |
| 47 | Co | h | -0.004 | -0.045 | 1.380 | 1.332 |
| 48 | Co | h | -0.004 | -0.045 | 1.380 | 1.332 |
| 49 | Co | h | -0.004 | -0.045 | 1.380 | 1.332 |
| 50 | Co | h | -0.004 | -0.045 | 1.380 | 1.332 |
| 51 | Co | h | -0.004 | -0.045 | 1.380 | 1.332 |
| 52 | Co | h | -0.004 | -0.045 | 1.380 | 1.332 |
| 53 | Co | h | -0.004 | -0.045 | 1.380 | 1.332 |
| 54 | Co | h | -0.004 | -0.045 | 1.380 | 1.332 |
| 55 | Co | e | -0.008 | -0.043 | 1.286 | 1.235 |
| 56 | Co | e | -0.008 | -0.043 | 1.286 | 1.235 |
| 57 | Co | e | -0.008 | -0.043 | 1.286 | 1.235 |
Convex Hull: Y-Co-Ti
Energy above hull 0.010 eV/atom
Reference set loading
Candidates on this hull loading
Open this tab to draw the convex hull.
Hover a point for its formation energy and distance to the hull; click another candidate to open it. Drag to zoom, double-click to reset.
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 45*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 45*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Accurate SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh3 × 3 × 2
Maximum reciprocal spacing0.28926 Å−1
View exact KPOINTS
pymatgen with grid density = 1197 / number of atoms 0 Gamma 3 3 2
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 |