Drag to rotate; scroll to zoom. Supercell selection affects only the viewer.
Y2Co16V
Ternary
Overview
Magnetic flux density1.003T
Magnetization density0.086μB Å−3
Total spin moment20.807μB cell−1
MP-reference hull distance0.014eV atom−1
Cell volume241.720Å3
Number of atoms19atoms
Chemical system Y-Co-V
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo16VY2
a, b, c6.274, 6.273, 6.274 Å
α, β, γ82.920, 82.915, 82.919°
Cell volume241.720 Å3
Volume per atom12.722 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupR3m (No. 160)
Crystal systemTrigonal
Point group3m
Hall symbolR 3 -2"
Pearson symbolhR19
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1a | 1 | 3m |
| Y2 | Y | 1a | 1 | 3m |
| V1 | V | 1a | 1 | 3m |
| Co1 | Co | 6c | 6 | 1 |
| Co2 | Co | 3b | 3 | .m |
| Co3 | Co | 3b | 3 | .m |
| Co4 | Co | 3b | 3 | .m |
| Co5 | Co | 1a | 1 | 3m |
Prototype Relationship
Parent prototypeTh2Zn17-type (A17B2)
Parent space groupR-3m (No. 166)
AFLOW ANRL labelA17B2_hR19_166_cegh_c-001
Cell Magnetization
Total spin moment20.807 μB cell−1
Moment per atom1.095 μB atom−1
Magnetization density0.086 μB Å−3
μ0M1.003 T
PAW-sphere total21.584 μB cell−1
Interstitial remainder-0.777 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.486 μB
Transition-metal sublattice22.070 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 2 | -0.486 | -0.243 | -0.252 to -0.234 |
| V | 1 | -1.121 | -1.121 | -1.121 to -1.121 |
| Co | 16 | 23.191 | 1.449 | 1.344 to 1.502 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.010 | -0.050 | -0.192 | -0.252 |
| 2 | Y | a | -0.008 | -0.046 | -0.180 | -0.234 |
| 3 | V | a | -0.027 | -0.046 | -1.049 | -1.121 |
| 4 | Co | c | -0.004 | -0.039 | 1.545 | 1.501 |
| 5 | Co | c | -0.004 | -0.039 | 1.545 | 1.502 |
| 6 | Co | b | -0.002 | -0.048 | 1.451 | 1.401 |
| 7 | Co | c | -0.004 | -0.039 | 1.543 | 1.499 |
| 8 | Co | b | -0.006 | -0.042 | 1.467 | 1.419 |
| 9 | Co | b | -0.007 | -0.044 | 1.512 | 1.461 |
| 10 | Co | c | -0.004 | -0.039 | 1.545 | 1.501 |
| 11 | Co | b | -0.002 | -0.048 | 1.451 | 1.401 |
| 12 | Co | b | -0.006 | -0.042 | 1.469 | 1.420 |
| 13 | Co | a | 0.002 | -0.052 | 1.394 | 1.344 |
| 14 | Co | b | -0.007 | -0.044 | 1.510 | 1.459 |
| 15 | Co | b | -0.007 | -0.044 | 1.512 | 1.461 |
| 16 | Co | b | -0.002 | -0.048 | 1.450 | 1.400 |
| 17 | Co | c | -0.004 | -0.039 | 1.545 | 1.502 |
| 18 | Co | c | -0.004 | -0.039 | 1.543 | 1.499 |
| 19 | Co | b | -0.006 | -0.042 | 1.470 | 1.421 |
Convex Hull: Y-Co-V
Energy above hull 0.014 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 MAGMOM2*0.6 1*5.0 16*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 = 2*0.6 1*5.0 16*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Accurate SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeMonkhorst
Mesh4 × 4 × 4
Maximum reciprocal spacing0.25385 Å−1
View exact KPOINTS
pymatgen with grid density = 1253 / number of atoms 0 Monkhorst 4 4 4
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Y | PAW_PBE Y_sv 06Sep2000 | 11.000 | 211.641 |
| V | PAW_PBE V_pv 07Sep2000 | 11.000 | 263.675 |
| Co | PAW_PBE Co 02Aug2007 | 9.000 | 267.968 |