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SmCo18Zn
Ternary
Overview
Magnetic flux density1.347T
Magnetization density0.116μB Å−3
Total spin moment84.015μB cell−1
MP-reference hull distance0.093eV atom−1
Cell volume726.970Å3
Number of atoms60atoms
Chemical system Sm-Co-Zn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo54Sm3Zn3
a, b, c8.112, 8.112, 12.756 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume726.970 Å3
Volume per atom12.116 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR3m (No. 160)
Crystal systemTrigonal
Point group3m
Hall symbolR 3 -2"
Pearson symbolhR20
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 3a | 3 | 3m |
| Zn1 | Zn | 3a | 3 | 3m |
| Co1 | Co | 18c | 18 | 1 |
| Co2 | Co | 9b | 9 | .m |
| Co3 | Co | 9b | 9 | .m |
| Co4 | Co | 9b | 9 | .m |
| Co5 | Co | 3a | 3 | 3m |
| Co6 | Co | 3a | 3 | 3m |
| Co7 | Co | 3a | 3 | 3m |
Prototype Relationship
Cell Magnetization
Total spin moment84.015 μB cell−1
Moment per atom1.400 μB atom−1
Magnetization density0.116 μB Å−3
μ0M1.347 T
PAW-sphere total85.722 μB cell−1
Interstitial remainder-1.707 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.774 μB
Transition-metal sublattice86.496 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 3 | -0.774 | -0.258 | -0.258 to -0.258 |
| Zn | 3 | -0.210 | -0.070 | -0.070 to -0.070 |
| Co | 54 | 86.706 | 1.606 | 1.489 to 1.677 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | a | -0.011 | -0.025 | -0.222 | -0.258 |
| 2 | Sm | a | -0.011 | -0.025 | -0.222 | -0.258 |
| 3 | Sm | a | -0.011 | -0.025 | -0.222 | -0.258 |
| 4 | Zn | a | -0.013 | -0.059 | 0.002 | -0.070 |
| 5 | Zn | a | -0.013 | -0.059 | 0.002 | -0.070 |
| 6 | Zn | a | -0.013 | -0.059 | 0.002 | -0.070 |
| 7 | Co | c | -0.007 | -0.041 | 1.705 | 1.656 |
| 8 | Co | c | -0.007 | -0.041 | 1.705 | 1.656 |
| 9 | Co | c | -0.007 | -0.041 | 1.705 | 1.656 |
| 10 | Co | c | -0.007 | -0.041 | 1.705 | 1.656 |
| 11 | Co | c | -0.007 | -0.041 | 1.705 | 1.656 |
| 12 | Co | c | -0.007 | -0.041 | 1.705 | 1.656 |
| 13 | Co | c | -0.007 | -0.041 | 1.705 | 1.656 |
| 14 | Co | c | -0.007 | -0.041 | 1.705 | 1.656 |
| 15 | Co | c | -0.007 | -0.041 | 1.705 | 1.656 |
| 16 | Co | c | -0.007 | -0.041 | 1.705 | 1.656 |
| 17 | Co | c | -0.007 | -0.041 | 1.705 | 1.656 |
| 18 | Co | c | -0.007 | -0.041 | 1.705 | 1.656 |
| 19 | Co | c | -0.007 | -0.041 | 1.705 | 1.656 |
| 20 | Co | c | -0.007 | -0.041 | 1.705 | 1.656 |
| 21 | Co | c | -0.007 | -0.041 | 1.705 | 1.656 |
| 22 | Co | c | -0.007 | -0.041 | 1.705 | 1.656 |
| 23 | Co | b | -0.009 | -0.052 | 1.653 | 1.591 |
| 24 | Co | b | -0.009 | -0.052 | 1.653 | 1.591 |
| 25 | Co | b | -0.009 | -0.052 | 1.653 | 1.591 |
| 26 | Co | b | -0.009 | -0.052 | 1.653 | 1.591 |
| 27 | Co | b | -0.009 | -0.052 | 1.653 | 1.591 |
| 28 | Co | b | -0.009 | -0.052 | 1.653 | 1.591 |
| 29 | Co | c | -0.007 | -0.041 | 1.705 | 1.656 |
| 30 | Co | c | -0.007 | -0.041 | 1.705 | 1.656 |
| 31 | Co | b | -0.009 | -0.052 | 1.653 | 1.591 |
| 32 | Co | b | -0.009 | -0.052 | 1.653 | 1.591 |
| 33 | Co | b | -0.009 | -0.051 | 1.633 | 1.573 |
| 34 | Co | b | -0.009 | -0.051 | 1.633 | 1.573 |
| 35 | Co | b | -0.009 | -0.051 | 1.633 | 1.573 |
| 36 | Co | b | -0.009 | -0.051 | 1.633 | 1.573 |
| 37 | Co | b | -0.009 | -0.051 | 1.633 | 1.573 |
| 38 | Co | b | -0.009 | -0.052 | 1.653 | 1.591 |
| 39 | Co | b | -0.010 | -0.053 | 1.620 | 1.557 |
| 40 | Co | b | -0.010 | -0.053 | 1.620 | 1.557 |
| 41 | Co | b | -0.010 | -0.053 | 1.620 | 1.557 |
| 42 | Co | b | -0.010 | -0.053 | 1.620 | 1.557 |
| 43 | Co | b | -0.010 | -0.053 | 1.620 | 1.557 |
| 44 | Co | b | -0.010 | -0.053 | 1.620 | 1.557 |
| 45 | Co | b | -0.009 | -0.051 | 1.633 | 1.573 |
| 46 | Co | b | -0.009 | -0.051 | 1.633 | 1.573 |
| 47 | Co | b | -0.009 | -0.051 | 1.633 | 1.573 |
| 48 | Co | b | -0.009 | -0.051 | 1.633 | 1.573 |
| 49 | Co | a | -0.008 | -0.038 | 1.535 | 1.489 |
| 50 | Co | a | -0.008 | -0.038 | 1.535 | 1.489 |
| 51 | Co | a | -0.008 | -0.038 | 1.535 | 1.489 |
| 52 | Co | a | -0.008 | -0.043 | 1.728 | 1.677 |
| 53 | Co | a | -0.008 | -0.043 | 1.728 | 1.677 |
| 54 | Co | a | -0.008 | -0.043 | 1.728 | 1.677 |
| 55 | Co | b | -0.010 | -0.053 | 1.620 | 1.557 |
| 56 | Co | a | -0.010 | -0.039 | 1.686 | 1.637 |
| 57 | Co | a | -0.010 | -0.039 | 1.686 | 1.637 |
| 58 | Co | a | -0.010 | -0.039 | 1.686 | 1.637 |
| 59 | Co | b | -0.010 | -0.053 | 1.620 | 1.557 |
| 60 | Co | b | -0.010 | -0.053 | 1.620 | 1.557 |
Convex Hull: Sm-Co-Zn
Energy above hull 0.093 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 MAGMOM3*5.0 3*0.6 54*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 = 6 LORBIT = 11 LREAL = Auto LWAVE = False MAGMOM = 3*5.0 3*0.6 54*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh3 × 3 × 2
Maximum reciprocal spacing0.29812 Å−1
View exact KPOINTS
pymatgen with grid density = 1346 / number of atoms 0 Gamma 3 3 2
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Sm | PAW_PBE Sm_3 07Sep2000 | 11.000 | 177.087 |
| Zn | PAW_PBE Zn 06Sep2000 | 12.000 | 276.727 |
| Co | PAW_PBE Co 06Sep2000 | 9.000 | 267.969 |