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Y2Co9Mn
Ternary
Overview
Magnetic flux density1.108T
Magnetization density0.095μB Å−3
Total spin moment31.436μB cell−1
MP-reference hull distance0.069eV atom−1
Cell volume330.670Å3
Number of atoms24atoms
Chemical system Y-Co-Mn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo18Mn2Y4
a, b, c8.496, 4.914, 8.413 Å
α, β, γ90.000, 109.697, 90.000°
Cell volume330.670 Å3
Volume per atom13.778 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupR3m (No. 160)
Crystal systemTrigonal
Point group3m
Hall symbolR 3 -2"
Pearson symbolhR12
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 2a | 2 | 3m |
| Y2 | Y | 2a | 2 | 3m |
| Mn1 | Mn | 2a | 2 | 3m |
| Co1 | Co | 4b | 4 | .m |
| Co2 | Co | 2a | 2 | 3m |
| Co3 | Co | 2b | 2 | .m |
| Co4 | Co | 4b | 4 | .m |
| Co5 | Co | 2a | 2 | 3m |
| Co6 | Co | 2b | 2 | .m |
| Co7 | Co | 2a | 2 | 3m |
Prototype Relationship
Cell Magnetization
Total spin moment31.436 μB cell−1
Moment per atom1.310 μB atom−1
Magnetization density0.095 μB Å−3
μ0M1.108 T
PAW-sphere total32.326 μB cell−1
Interstitial remainder-0.890 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.902 μB
Transition-metal sublattice33.228 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 4 | -0.902 | -0.226 | -0.260 to -0.191 |
| Mn | 2 | 5.962 | 2.981 | 2.981 to 2.981 |
| Co | 18 | 27.266 | 1.515 | 1.424 to 1.821 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.013 | -0.035 | -0.143 | -0.191 |
| 2 | Y | a | -0.013 | -0.035 | -0.143 | -0.191 |
| 3 | Y | a | -0.018 | -0.054 | -0.188 | -0.260 |
| 4 | Y | a | -0.018 | -0.054 | -0.188 | -0.260 |
| 5 | Mn | a | 0.026 | -0.010 | 2.964 | 2.981 |
| 6 | Mn | a | 0.026 | -0.010 | 2.964 | 2.981 |
| 7 | Co | b | -0.008 | -0.036 | 1.468 | 1.424 |
| 8 | Co | b | -0.008 | -0.036 | 1.468 | 1.424 |
| 9 | Co | a | 0.009 | -0.040 | 1.852 | 1.821 |
| 10 | Co | a | 0.009 | -0.040 | 1.852 | 1.821 |
| 11 | Co | b | -0.008 | -0.036 | 1.468 | 1.424 |
| 12 | Co | b | -0.008 | -0.036 | 1.468 | 1.424 |
| 13 | Co | b | -0.008 | -0.037 | 1.474 | 1.429 |
| 14 | Co | b | -0.008 | -0.037 | 1.474 | 1.429 |
| 15 | Co | b | -0.008 | -0.042 | 1.556 | 1.506 |
| 16 | Co | b | -0.008 | -0.042 | 1.556 | 1.506 |
| 17 | Co | a | -0.002 | -0.038 | 1.574 | 1.533 |
| 18 | Co | a | -0.002 | -0.038 | 1.574 | 1.533 |
| 19 | Co | b | -0.008 | -0.042 | 1.556 | 1.506 |
| 20 | Co | b | -0.008 | -0.042 | 1.556 | 1.506 |
| 21 | Co | b | -0.007 | -0.042 | 1.556 | 1.506 |
| 22 | Co | b | -0.007 | -0.042 | 1.556 | 1.506 |
| 23 | Co | a | -0.013 | -0.055 | 1.552 | 1.484 |
| 24 | Co | a | -0.013 | -0.055 | 1.552 | 1.484 |
Convex Hull: Y-Co-Mn
Energy above hull 0.069 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 MAGMOM4*0.6 2*5.0 18*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 = 4*0.6 2*5.0 18*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Accurate SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh3 × 5 × 3
Maximum reciprocal spacing0.26442 Å−1
View exact KPOINTS
pymatgen with grid density = 1225 / number of atoms 0 Gamma 3 5 3
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Y | PAW_PBE Y_sv 06Sep2000 | 11.000 | 211.641 |
| Mn | PAW_PBE Mn_pv 07Sep2000 | 13.000 | 269.865 |
| Co | PAW_PBE Co 02Aug2007 | 9.000 | 267.968 |