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YCo13V3
Ternary
Overview
Magnetic flux density0.623T
Magnetization density0.053μB Å−3
Total spin moment10.933μB cell−1
MP-reference hull distance0.081eV atom−1
Cell volume204.300Å3
Number of atoms17atoms
Chemical system Y-Co-V
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo13V3Y
a, b, c3.630, 3.630, 15.506 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume204.300 Å3
Volume per atom12.018 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP4/mmm (No. 123)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-P 4 2
Pearson symboltP17
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1d | 1 | 4/mmm |
| V1 | V | 2h | 2 | 4mm |
| V2 | V | 1c | 1 | 4/mmm |
| Co1 | Co | 4i | 4 | 2mm. |
| Co2 | Co | 2g | 2 | 4mm |
| Co3 | Co | 1a | 1 | 4/mmm |
| Co4 | Co | 2g | 2 | 4mm |
| Co5 | Co | 4i | 4 | 2mm. |
Prototype Relationship
Cell Magnetization
Total spin moment10.933 μB cell−1
Moment per atom0.643 μB atom−1
Magnetization density0.053 μB Å−3
μ0M0.623 T
PAW-sphere total11.394 μB cell−1
Interstitial remainder-0.461 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.166 μB
Transition-metal sublattice11.560 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | -0.166 | -0.166 | -0.166 to -0.166 |
| V | 3 | -2.362 | -0.787 | -0.837 to -0.690 |
| Co | 13 | 13.922 | 1.071 | 0.810 to 1.276 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | d | -0.005 | -0.039 | -0.122 | -0.166 |
| 2 | V | h | -0.015 | -0.035 | -0.785 | -0.835 |
| 3 | V | h | -0.015 | -0.035 | -0.787 | -0.837 |
| 4 | V | c | -0.012 | -0.032 | -0.646 | -0.690 |
| 5 | Co | i | -0.004 | -0.023 | 0.838 | 0.812 |
| 6 | Co | i | -0.004 | -0.023 | 0.837 | 0.810 |
| 7 | Co | i | -0.004 | -0.023 | 0.838 | 0.812 |
| 8 | Co | i | -0.004 | -0.023 | 0.837 | 0.810 |
| 9 | Co | g | -0.004 | -0.031 | 1.311 | 1.276 |
| 10 | Co | a | -0.000 | -0.017 | 1.094 | 1.077 |
| 11 | Co | g | -0.000 | -0.018 | 1.071 | 1.053 |
| 12 | Co | i | -0.005 | -0.027 | 1.270 | 1.238 |
| 13 | Co | i | -0.005 | -0.027 | 1.270 | 1.238 |
| 14 | Co | i | -0.005 | -0.027 | 1.266 | 1.234 |
| 15 | Co | g | -0.000 | -0.017 | 1.071 | 1.053 |
| 16 | Co | i | -0.005 | -0.027 | 1.266 | 1.234 |
| 17 | Co | g | -0.004 | -0.031 | 1.310 | 1.275 |
Convex Hull: Y-Co-V
Energy above hull 0.081 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 MAGMOM1*0.6 3*5.0 13*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 = 1*0.6 3*5.0 13*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh6 × 6 × 1
Maximum reciprocal spacing0.40521 Å−1
View exact KPOINTS
pymatgen with grid density = 1308 / number of atoms 0 Gamma 6 6 1
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 |