Drag to rotate; scroll to zoom. Supercell selection affects only the viewer.
Y3Co14V
Ternary
Overview
Magnetic flux density0.788T
Magnetization density0.068μB Å−3
Total spin moment33.781μB cell−1
MP-reference hull distance0.075eV atom−1
Cell volume499.500Å3
Number of atoms36atoms
Chemical system Y-Co-V
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo28V2Y6
a, b, c8.579, 4.955, 11.750 Å
α, β, γ90.000, 89.984, 90.000°
Cell volume499.500 Å3
Volume per atom13.875 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 2c | 2 | -6m2 |
| Y2 | Y | 4h | 4 | 3m. |
| V1 | V | 2e | 2 | -6m2 |
| Co1 | Co | 8n | 8 | .m. |
| Co2 | Co | 2k | 2 | mm2 |
| Co3 | Co | 2a | 2 | -6m2 |
| Co4 | Co | 4g | 4 | 3m. |
| Co5 | Co | 4k | 4 | mm2 |
| Co6 | Co | 4n | 4 | .m. |
| Co7 | Co | 4i | 4 | 3m. |
Prototype Relationship
Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001
Cell Magnetization
Total spin moment33.781 μB cell−1
Moment per atom0.938 μB atom−1
Magnetization density0.068 μB Å−3
μ0M0.788 T
PAW-sphere total35.506 μB cell−1
Interstitial remainder-1.725 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-1.430 μB
Transition-metal sublattice36.936 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 6 | -1.430 | -0.238 | -0.243 to -0.229 |
| V | 2 | -1.564 | -0.782 | -0.782 to -0.782 |
| Co | 28 | 38.500 | 1.375 | 1.157 to 1.574 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | c | -0.002 | -0.052 | -0.175 | -0.229 |
| 2 | Y | c | -0.002 | -0.052 | -0.175 | -0.229 |
| 3 | Y | h | -0.012 | -0.045 | -0.186 | -0.243 |
| 4 | Y | h | -0.012 | -0.045 | -0.186 | -0.243 |
| 5 | Y | h | -0.012 | -0.045 | -0.186 | -0.243 |
| 6 | Y | h | -0.012 | -0.045 | -0.186 | -0.243 |
| 7 | V | e | -0.018 | -0.040 | -0.725 | -0.782 |
| 8 | V | e | -0.018 | -0.040 | -0.725 | -0.782 |
| 9 | Co | n | -0.003 | -0.029 | 1.263 | 1.232 |
| 10 | Co | n | -0.003 | -0.029 | 1.263 | 1.232 |
| 11 | Co | n | -0.003 | -0.029 | 1.263 | 1.232 |
| 12 | Co | n | -0.003 | -0.029 | 1.263 | 1.232 |
| 13 | Co | k | -0.005 | -0.040 | 1.599 | 1.553 |
| 14 | Co | k | -0.005 | -0.040 | 1.599 | 1.553 |
| 15 | Co | n | -0.003 | -0.029 | 1.258 | 1.227 |
| 16 | Co | n | -0.003 | -0.029 | 1.258 | 1.227 |
| 17 | Co | a | 0.002 | -0.018 | 1.173 | 1.157 |
| 18 | Co | a | 0.002 | -0.018 | 1.173 | 1.157 |
| 19 | Co | g | 0.009 | -0.047 | 1.611 | 1.573 |
| 20 | Co | g | 0.009 | -0.047 | 1.611 | 1.573 |
| 21 | Co | n | -0.003 | -0.029 | 1.258 | 1.227 |
| 22 | Co | n | -0.003 | -0.029 | 1.258 | 1.227 |
| 23 | Co | k | -0.006 | -0.040 | 1.594 | 1.548 |
| 24 | Co | k | -0.006 | -0.040 | 1.594 | 1.548 |
| 25 | Co | n | -0.003 | -0.029 | 1.275 | 1.243 |
| 26 | Co | n | -0.003 | -0.029 | 1.275 | 1.243 |
| 27 | Co | i | 0.003 | -0.032 | 1.479 | 1.449 |
| 28 | Co | i | 0.003 | -0.032 | 1.479 | 1.449 |
| 29 | Co | k | -0.006 | -0.040 | 1.594 | 1.548 |
| 30 | Co | k | -0.006 | -0.040 | 1.594 | 1.548 |
| 31 | Co | i | 0.003 | -0.032 | 1.476 | 1.447 |
| 32 | Co | i | 0.003 | -0.032 | 1.476 | 1.447 |
| 33 | Co | g | 0.010 | -0.047 | 1.612 | 1.574 |
| 34 | Co | g | 0.010 | -0.047 | 1.612 | 1.574 |
| 35 | Co | n | -0.003 | -0.029 | 1.272 | 1.240 |
| 36 | Co | n | -0.003 | -0.029 | 1.272 | 1.240 |
Convex Hull: Y-Co-V
Energy above hull 0.075 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 MAGMOM6*0.6 2*5.0 28*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 = 6*0.6 2*5.0 28*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Accurate SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh2 × 5 × 2
Maximum reciprocal spacing0.36619 Å−1
View exact KPOINTS
pymatgen with grid density = 1180 / 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 |
| V | PAW_PBE V_pv 07Sep2000 | 11.000 | 263.675 |
| Co | PAW_PBE Co 02Aug2007 | 9.000 | 267.968 |