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Y2Co9Mn
Ternary
Overview
Magnetic flux density1.130T
Magnetization density0.097μB Å−3
Total spin moment48.212μB cell−1
MP-reference hull distance0.022eV atom−1
Cell volume496.950Å3
Number of atoms36atoms
Chemical system Y-Co-Mn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo27Mn3Y6
a, b, c4.914, 4.914, 23.768 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume496.950 Å3
Volume per atom13.804 Å3 atom−1
Formula units, Z3
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 | 3a | 3 | 3m |
| Y2 | Y | 3a | 3 | 3m |
| Mn1 | Mn | 3a | 3 | 3m |
| Co1 | Co | 3a | 3 | 3m |
| Co2 | Co | 3a | 3 | 3m |
| Co3 | Co | 9b | 9 | .m |
| Co4 | Co | 9b | 9 | .m |
| Co5 | Co | 3a | 3 | 3m |
Prototype Relationship
Cell Magnetization
Total spin moment48.212 μB cell−1
Moment per atom1.339 μB atom−1
Magnetization density0.097 μB Å−3
μ0M1.130 T
PAW-sphere total49.287 μB cell−1
Interstitial remainder-1.075 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-1.512 μB
Transition-metal sublattice50.799 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 6 | -1.512 | -0.252 | -0.283 to -0.221 |
| Mn | 3 | 10.893 | 3.631 | 3.631 to 3.631 |
| Co | 27 | 39.906 | 1.478 | 1.392 to 1.548 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.014 | -0.044 | -0.164 | -0.221 |
| 2 | Y | a | -0.021 | -0.057 | -0.205 | -0.283 |
| 3 | Y | a | -0.021 | -0.057 | -0.205 | -0.283 |
| 4 | Y | a | -0.021 | -0.057 | -0.205 | -0.283 |
| 5 | Y | a | -0.014 | -0.044 | -0.164 | -0.221 |
| 6 | Y | a | -0.014 | -0.044 | -0.164 | -0.221 |
| 7 | Mn | a | 0.033 | -0.004 | 3.602 | 3.631 |
| 8 | Mn | a | 0.033 | -0.004 | 3.602 | 3.631 |
| 9 | Mn | a | 0.033 | -0.004 | 3.602 | 3.631 |
| 10 | Co | a | 0.006 | -0.046 | 1.574 | 1.534 |
| 11 | Co | a | 0.002 | -0.038 | 1.529 | 1.493 |
| 12 | Co | a | 0.002 | -0.038 | 1.529 | 1.493 |
| 13 | Co | a | 0.002 | -0.038 | 1.529 | 1.493 |
| 14 | Co | a | 0.006 | -0.046 | 1.574 | 1.534 |
| 15 | Co | a | 0.006 | -0.046 | 1.574 | 1.534 |
| 16 | Co | b | -0.010 | -0.045 | 1.446 | 1.392 |
| 17 | Co | b | -0.010 | -0.045 | 1.446 | 1.392 |
| 18 | Co | b | -0.010 | -0.045 | 1.446 | 1.392 |
| 19 | Co | b | -0.010 | -0.045 | 1.446 | 1.392 |
| 20 | Co | b | -0.010 | -0.045 | 1.446 | 1.392 |
| 21 | Co | b | -0.010 | -0.045 | 1.446 | 1.392 |
| 22 | Co | b | -0.010 | -0.045 | 1.446 | 1.392 |
| 23 | Co | b | -0.011 | -0.042 | 1.571 | 1.517 |
| 24 | Co | b | -0.011 | -0.042 | 1.571 | 1.517 |
| 25 | Co | b | -0.011 | -0.042 | 1.571 | 1.517 |
| 26 | Co | b | -0.011 | -0.042 | 1.571 | 1.517 |
| 27 | Co | b | -0.011 | -0.042 | 1.571 | 1.517 |
| 28 | Co | b | -0.011 | -0.042 | 1.571 | 1.517 |
| 29 | Co | b | -0.010 | -0.045 | 1.446 | 1.392 |
| 30 | Co | b | -0.010 | -0.045 | 1.446 | 1.392 |
| 31 | Co | b | -0.011 | -0.042 | 1.571 | 1.517 |
| 32 | Co | b | -0.011 | -0.042 | 1.571 | 1.517 |
| 33 | Co | a | -0.013 | -0.053 | 1.613 | 1.548 |
| 34 | Co | b | -0.011 | -0.042 | 1.571 | 1.517 |
| 35 | Co | a | -0.013 | -0.053 | 1.613 | 1.548 |
| 36 | Co | a | -0.013 | -0.053 | 1.613 | 1.548 |
Convex Hull: Y-Co-Mn
Energy above hull 0.022 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 MAGMOM6*0.6 3*5.0 27*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 3*5.0 27*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Accurate SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 1
Maximum reciprocal spacing0.29531 Å−1
View exact KPOINTS
pymatgen with grid density = 1150 / number of atoms 0 Gamma 5 5 1
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 |