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Y2Co9Cr
Ternary
Overview
Magnetic flux density0.939T
Magnetization density0.081μB Å−3
Total spin moment13.423μB cell−1
MP-reference hull distance0.078eV atom−1
Cell volume166.620Å3
Number of atoms12atoms
Chemical system Y-Co-Cr
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo9CrY2
a, b, c4.958, 4.958, 7.826 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume166.620 Å3
Volume per atom13.885 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP6
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1b | 1 | -6m2 |
| Y2 | Y | 1a | 1 | -6m2 |
| Cr1 | Cr | 1f | 1 | -6m2 |
| Co1 | Co | 1c | 1 | -6m2 |
| Co2 | Co | 6n | 6 | .m. |
| Co3 | Co | 1d | 1 | -6m2 |
| Co4 | Co | 1e | 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 moment13.423 μB cell−1
Moment per atom1.119 μB atom−1
Magnetization density0.081 μB Å−3
μ0M0.939 T
PAW-sphere total13.800 μB cell−1
Interstitial remainder-0.377 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.374 μB
Transition-metal sublattice14.174 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 2 | -0.374 | -0.187 | -0.229 to -0.145 |
| Cr | 1 | 1.710 | 1.710 | 1.710 to 1.710 |
| Co | 9 | 12.464 | 1.385 | 1.321 to 1.584 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | b | -0.007 | -0.028 | -0.111 | -0.145 |
| 2 | Y | a | -0.012 | -0.042 | -0.175 | -0.229 |
| 3 | Cr | f | 0.018 | -0.013 | 1.704 | 1.710 |
| 4 | Co | c | 0.016 | -0.043 | 1.610 | 1.584 |
| 5 | Co | n | -0.006 | -0.030 | 1.357 | 1.321 |
| 6 | Co | n | -0.006 | -0.030 | 1.357 | 1.321 |
| 7 | Co | n | -0.006 | -0.030 | 1.357 | 1.321 |
| 8 | Co | n | -0.006 | -0.030 | 1.357 | 1.321 |
| 9 | Co | n | -0.006 | -0.030 | 1.357 | 1.321 |
| 10 | Co | n | -0.006 | -0.030 | 1.357 | 1.321 |
| 11 | Co | d | -0.015 | -0.037 | 1.500 | 1.449 |
| 12 | Co | e | 0.002 | -0.027 | 1.530 | 1.505 |
Convex Hull: Y-Co-Cr
Energy above hull 0.078 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 spacing0.29265 Å−1
View exact KPOINTS
pymatgen with grid density = 1174 / 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 |
| Cr | PAW_PBE Cr_pv 07Sep2000 | 12.000 | 265.683 |
| Co | PAW_PBE Co 02Aug2007 | 9.000 | 267.968 |