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Y2Co9Mn
Ternary
Overview
Magnetic flux density1.108T
Magnetization density0.095μB Å−3
Total spin moment16.002μB cell−1
MP-reference hull distance0.019eV atom−1
Cell volume168.300Å3
Number of atoms12atoms
Chemical system Y-Co-Mn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo9MnY2
a, b, c4.969, 4.969, 7.872 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume168.300 Å3
Volume per atom14.025 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP12
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1f | 1 | -6m2 |
| Y2 | Y | 1e | 1 | -6m2 |
| Mn1 | Mn | 1c | 1 | -6m2 |
| Co1 | Co | 6n | 6 | .m. |
| Co2 | Co | 1d | 1 | -6m2 |
| Co3 | Co | 1b | 1 | -6m2 |
| Co4 | Co | 1a | 1 | -6m2 |
Prototype Relationship
Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001
Cell Magnetization
Total spin moment16.002 μB cell−1
Moment per atom1.333 μB atom−1
Magnetization density0.095 μB Å−3
μ0M1.108 T
PAW-sphere total16.470 μB cell−1
Interstitial remainder-0.468 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.470 μB
Transition-metal sublattice16.940 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 2 | -0.470 | -0.235 | -0.258 to -0.212 |
| Mn | 1 | 3.000 | 3.000 | 3.000 to 3.000 |
| Co | 9 | 13.940 | 1.549 | 1.535 to 1.598 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | f | -0.013 | -0.049 | -0.196 | -0.258 |
| 2 | Y | e | -0.011 | -0.038 | -0.163 | -0.212 |
| 3 | Mn | c | 0.023 | -0.005 | 2.982 | 3.000 |
| 4 | Co | n | -0.005 | -0.035 | 1.575 | 1.535 |
| 5 | Co | n | -0.005 | -0.035 | 1.575 | 1.535 |
| 6 | Co | n | -0.005 | -0.035 | 1.575 | 1.535 |
| 7 | Co | n | -0.005 | -0.035 | 1.575 | 1.535 |
| 8 | Co | n | -0.005 | -0.035 | 1.575 | 1.535 |
| 9 | Co | d | 0.001 | -0.039 | 1.587 | 1.548 |
| 10 | Co | n | -0.005 | -0.035 | 1.575 | 1.535 |
| 11 | Co | b | 0.008 | -0.038 | 1.628 | 1.598 |
| 12 | Co | a | -0.008 | -0.053 | 1.646 | 1.584 |
Convex Hull: Y-Co-Mn
Energy above hull 0.019 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 spacing0.29204 Å−1
View exact KPOINTS
pymatgen with grid density = 1133 / 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 |