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Y2Co9Mn
Ternary
Overview
Magnetic flux density1.188T
Magnetization density0.102μB Å−3
Total spin moment16.826μB cell−1
MP-reference hull distance0.089eV atom−1
Cell volume165.100Å3
Number of atoms12atoms
Chemical system Y-Co-Mn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo9MnY2
a, b, c4.889, 4.889, 7.975 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume165.100 Å3
Volume per atom13.758 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP3m1 (No. 156)
Crystal systemTrigonal
Point group3m
Hall symbolP 3 -2"
Pearson symbolhP12
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1c | 1 | 3m. |
| Y2 | Y | 1a | 1 | 3m. |
| Mn1 | Mn | 1a | 1 | 3m. |
| Co1 | Co | 1b | 1 | 3m. |
| Co2 | Co | 3d | 3 | .m. |
| Co3 | Co | 3d | 3 | .m. |
| Co4 | Co | 1b | 1 | 3m. |
| Co5 | Co | 1c | 1 | 3m. |
Prototype Relationship
Cell Magnetization
Total spin moment16.826 μB cell−1
Moment per atom1.402 μB atom−1
Magnetization density0.102 μB Å−3
μ0M1.188 T
PAW-sphere total17.128 μB cell−1
Interstitial remainder-0.302 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.442 μB
Transition-metal sublattice17.570 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 2 | -0.442 | -0.221 | -0.221 to -0.221 |
| Mn | 1 | 3.612 | 3.612 | 3.612 to 3.612 |
| Co | 9 | 13.958 | 1.551 | 1.509 to 1.791 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | c | -0.020 | -0.042 | -0.158 | -0.221 |
| 2 | Y | a | -0.019 | -0.042 | -0.160 | -0.221 |
| 3 | Mn | a | 0.038 | 0.000 | 3.574 | 3.612 |
| 4 | Co | b | -0.012 | -0.055 | 1.621 | 1.553 |
| 5 | Co | d | -0.006 | -0.039 | 1.554 | 1.509 |
| 6 | Co | d | -0.006 | -0.039 | 1.554 | 1.509 |
| 7 | Co | d | -0.006 | -0.039 | 1.554 | 1.509 |
| 8 | Co | d | -0.009 | -0.039 | 1.559 | 1.511 |
| 9 | Co | d | -0.009 | -0.039 | 1.559 | 1.511 |
| 10 | Co | d | -0.009 | -0.039 | 1.559 | 1.511 |
| 11 | Co | b | -0.000 | -0.049 | 1.603 | 1.554 |
| 12 | Co | c | 0.019 | -0.038 | 1.810 | 1.791 |
Convex Hull: Y-Co-Mn
Energy above hull 0.089 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 MAGMOM2*0.6 1*5.0 9*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 9*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 × 3
Maximum reciprocal spacing0.29678 Å−1
View exact KPOINTS
pymatgen with grid density = 1166 / number of atoms 0 Gamma 5 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 |