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Y2Co7
Binary
Overview
Magnetic flux density0.810T
Magnetization density0.070μB Å−3
Total spin moment9.010μB cell−1
MP-reference hull distance0.098eV atom−1
Cell volume129.700Å3
Number of atoms9atoms
Chemical system Y-Co
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo7Y2
a, b, c5.163, 5.163, 5.618 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume129.700 Å3
Volume per atom14.411 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-3m1 (No. 164)
Crystal systemTrigonal
Point group-3m
Hall symbol-P 3 2"
Pearson symbolhP9
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 2d | 2 | 3m. |
| Co1 | Co | 6i | 6 | .m. |
| Co2 | Co | 1b | 1 | -3m. |
Prototype Relationship
Parent space groupP-3m1 (No. 164)
AFLOW ANRL labelA7B2_hP9_164_ai_d-001
Cell Magnetization
Total spin moment9.010 μB cell−1
Moment per atom1.001 μB atom−1
Magnetization density0.070 μB Å−3
μ0M0.810 T
PAW-sphere total9.451 μB cell−1
Interstitial remainder-0.441 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.484 μB
Transition-metal sublattice9.935 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 2 | -0.484 | -0.242 | -0.242 to -0.242 |
| Co | 7 | 9.935 | 1.419 | 1.400 to 1.535 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | d | -0.014 | -0.049 | -0.179 | -0.242 |
| 2 | Y | d | -0.014 | -0.049 | -0.179 | -0.242 |
| 3 | Co | i | -0.004 | -0.035 | 1.440 | 1.400 |
| 4 | Co | i | -0.004 | -0.035 | 1.440 | 1.400 |
| 5 | Co | i | -0.004 | -0.035 | 1.440 | 1.400 |
| 6 | Co | i | -0.004 | -0.035 | 1.440 | 1.400 |
| 7 | Co | i | -0.004 | -0.035 | 1.440 | 1.400 |
| 8 | Co | i | -0.004 | -0.035 | 1.440 | 1.400 |
| 9 | Co | b | 0.000 | -0.065 | 1.600 | 1.535 |
Convex Hull: Y-Co
Energy above hull 0.098 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 MAGMOM2*0.6 7*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 = 2*0.6 7*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 4
Maximum reciprocal spacing0.28104 Å−1
View exact KPOINTS
pymatgen with grid density = 1134 / number of atoms 0 Gamma 5 5 4
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Y | PAW_PBE Y_sv 06Sep2000 | 11.000 | 211.641 |
| Co | PAW_PBE Co 02Aug2007 | 9.000 | 267.968 |