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Y3Co14Cr
Ternary
Overview
Magnetic flux density1.095T
Magnetization density0.094μB Å−3
Total spin moment70.238μB cell−1
MP-reference hull distance0.064eV atom−1
Cell volume747.550Å3
Number of atoms54atoms
Chemical system Y-Co-Cr
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo42Cr3Y9
a, b, c4.926, 4.926, 35.579 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume747.550 Å3
Volume per atom13.844 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR3m (No. 160)
Crystal systemTrigonal
Point group3m
Hall symbolR 3 -2"
Pearson symbolhR18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 3a | 3 | 3m |
| Y2 | Y | 3a | 3 | 3m |
| Y3 | Y | 3a | 3 | 3m |
| Cr1 | Cr | 3a | 3 | 3m |
| Co1 | Co | 9b | 9 | .m |
| Co2 | Co | 3a | 3 | 3m |
| Co3 | Co | 3a | 3 | 3m |
| Co4 | Co | 9b | 9 | .m |
| Co5 | Co | 9b | 9 | .m |
| Co6 | Co | 3a | 3 | 3m |
| Co7 | Co | 3a | 3 | 3m |
| Co8 | Co | 3a | 3 | 3m |
Prototype Relationship
Cell Magnetization
Total spin moment70.238 μB cell−1
Moment per atom1.301 μB atom−1
Magnetization density0.094 μB Å−3
μ0M1.095 T
PAW-sphere total71.556 μB cell−1
Interstitial remainder-1.318 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-2.049 μB
Transition-metal sublattice73.605 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 9 | -2.049 | -0.228 | -0.236 to -0.219 |
| Cr | 3 | 9.330 | 3.110 | 3.110 to 3.110 |
| Co | 42 | 64.275 | 1.530 | 1.474 to 1.602 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.012 | -0.042 | -0.165 | -0.219 |
| 2 | Y | a | -0.017 | -0.044 | -0.168 | -0.228 |
| 3 | Y | a | -0.017 | -0.044 | -0.168 | -0.228 |
| 4 | Y | a | -0.012 | -0.042 | -0.165 | -0.219 |
| 5 | Y | a | -0.012 | -0.042 | -0.165 | -0.219 |
| 6 | Y | a | -0.008 | -0.045 | -0.183 | -0.236 |
| 7 | Y | a | -0.008 | -0.045 | -0.183 | -0.236 |
| 8 | Y | a | -0.008 | -0.045 | -0.183 | -0.236 |
| 9 | Y | a | -0.017 | -0.044 | -0.168 | -0.228 |
| 10 | Cr | a | 0.034 | -0.000 | 3.076 | 3.110 |
| 11 | Cr | a | 0.034 | -0.000 | 3.076 | 3.110 |
| 12 | Cr | a | 0.034 | -0.000 | 3.076 | 3.110 |
| 13 | Co | b | -0.010 | -0.037 | 1.521 | 1.474 |
| 14 | Co | b | -0.010 | -0.037 | 1.521 | 1.474 |
| 15 | Co | b | -0.010 | -0.037 | 1.521 | 1.474 |
| 16 | Co | b | -0.010 | -0.037 | 1.521 | 1.474 |
| 17 | Co | a | 0.007 | -0.047 | 1.619 | 1.580 |
| 18 | Co | a | 0.005 | -0.034 | 1.539 | 1.510 |
| 19 | Co | a | 0.005 | -0.034 | 1.539 | 1.510 |
| 20 | Co | a | 0.005 | -0.034 | 1.539 | 1.510 |
| 21 | Co | b | -0.010 | -0.037 | 1.521 | 1.474 |
| 22 | Co | b | -0.010 | -0.037 | 1.521 | 1.474 |
| 23 | Co | b | -0.010 | -0.037 | 1.521 | 1.474 |
| 24 | Co | b | -0.010 | -0.037 | 1.521 | 1.474 |
| 25 | Co | b | -0.010 | -0.037 | 1.521 | 1.474 |
| 26 | Co | b | -0.013 | -0.034 | 1.581 | 1.534 |
| 27 | Co | a | 0.007 | -0.047 | 1.619 | 1.580 |
| 28 | Co | a | 0.007 | -0.047 | 1.619 | 1.580 |
| 29 | Co | b | -0.013 | -0.034 | 1.581 | 1.534 |
| 30 | Co | b | -0.013 | -0.034 | 1.581 | 1.534 |
| 31 | Co | b | -0.013 | -0.034 | 1.581 | 1.534 |
| 32 | Co | b | -0.013 | -0.034 | 1.581 | 1.534 |
| 33 | Co | b | -0.006 | -0.036 | 1.578 | 1.536 |
| 34 | Co | b | -0.006 | -0.036 | 1.578 | 1.536 |
| 35 | Co | b | -0.006 | -0.036 | 1.578 | 1.536 |
| 36 | Co | b | -0.006 | -0.036 | 1.578 | 1.536 |
| 37 | Co | b | -0.006 | -0.036 | 1.578 | 1.536 |
| 38 | Co | b | -0.013 | -0.034 | 1.581 | 1.534 |
| 39 | Co | b | -0.013 | -0.034 | 1.581 | 1.534 |
| 40 | Co | b | -0.013 | -0.034 | 1.581 | 1.534 |
| 41 | Co | b | -0.013 | -0.034 | 1.581 | 1.534 |
| 42 | Co | a | 0.005 | -0.037 | 1.586 | 1.554 |
| 43 | Co | a | 0.005 | -0.037 | 1.586 | 1.554 |
| 44 | Co | a | 0.005 | -0.037 | 1.586 | 1.554 |
| 45 | Co | a | -0.017 | -0.040 | 1.659 | 1.602 |
| 46 | Co | a | -0.017 | -0.040 | 1.659 | 1.602 |
| 47 | Co | a | -0.017 | -0.040 | 1.659 | 1.602 |
| 48 | Co | a | 0.004 | -0.039 | 1.581 | 1.547 |
| 49 | Co | a | 0.004 | -0.039 | 1.581 | 1.547 |
| 50 | Co | b | -0.006 | -0.036 | 1.578 | 1.536 |
| 51 | Co | b | -0.006 | -0.036 | 1.578 | 1.536 |
| 52 | Co | b | -0.006 | -0.036 | 1.578 | 1.536 |
| 53 | Co | b | -0.006 | -0.036 | 1.578 | 1.536 |
| 54 | Co | a | 0.004 | -0.039 | 1.581 | 1.547 |
Convex Hull: Y-Co-Cr
Energy above hull 0.064 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 MAGMOM9*0.6 3*5.0 42*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 = 9*0.6 3*5.0 42*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 spacing0.29459 Å−1
View exact KPOINTS
pymatgen with grid density = 1141 / 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 |
| Cr | PAW_PBE Cr_pv 07Sep2000 | 12.000 | 265.683 |
| Co | PAW_PBE Co 02Aug2007 | 9.000 | 267.968 |