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Sm3Co14Zn
Ternary
Overview
Magnetic flux density0.844T
Magnetization density0.072μB Å−3
Total spin moment37.134μB cell−1
MP-reference hull distance0.024eV atom−1
Cell volume512.920Å3
Number of atoms36atoms
Chemical system Sm-Co-Zn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo28Sm6Zn2
a, b, c9.391, 8.618, 6.379 Å
α, β, γ90.000, 96.567, 90.000°
Cell volume512.920 Å3
Volume per atom14.248 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupR32 (No. 155)
Crystal systemTrigonal
Point group32
Hall symbolR 3 2"
Pearson symbolhR18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 4e | 4 | .2 |
| Sm2 | Sm | 2e | 2 | .2 |
| Zn1 | Zn | 2b | 2 | 32 |
| Co1 | Co | 4c | 4 | 3. |
| Co2 | Co | 4f | 4 | 1 |
| Co3 | Co | 4f | 4 | 1 |
| Co4 | Co | 4d | 4 | .2 |
| Co5 | Co | 2d | 2 | .2 |
| Co6 | Co | 4e | 4 | .2 |
| Co7 | Co | 4f | 4 | 1 |
| Co8 | Co | 2e | 2 | .2 |
Prototype Relationship
Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001
Cell Magnetization
Total spin moment37.134 μB cell−1
Moment per atom1.032 μB atom−1
Magnetization density0.072 μB Å−3
μ0M0.844 T
PAW-sphere total39.144 μB cell−1
Interstitial remainder-2.010 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-1.534 μB
Transition-metal sublattice40.678 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 6 | -1.534 | -0.256 | -0.256 to -0.255 |
| Zn | 2 | -0.140 | -0.070 | -0.070 to -0.070 |
| Co | 28 | 40.818 | 1.458 | 1.425 to 1.526 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | e | -0.014 | -0.024 | -0.218 | -0.256 |
| 2 | Sm | e | -0.014 | -0.024 | -0.218 | -0.256 |
| 3 | Sm | e | -0.014 | -0.024 | -0.218 | -0.256 |
| 4 | Sm | e | -0.014 | -0.024 | -0.218 | -0.256 |
| 5 | Sm | e | -0.014 | -0.024 | -0.217 | -0.255 |
| 6 | Sm | e | -0.014 | -0.024 | -0.217 | -0.255 |
| 7 | Zn | b | -0.007 | -0.058 | -0.005 | -0.070 |
| 8 | Zn | b | -0.007 | -0.058 | -0.005 | -0.070 |
| 9 | Co | c | 0.004 | -0.041 | 1.513 | 1.475 |
| 10 | Co | c | 0.004 | -0.041 | 1.513 | 1.475 |
| 11 | Co | c | 0.004 | -0.041 | 1.513 | 1.475 |
| 12 | Co | c | 0.004 | -0.041 | 1.513 | 1.475 |
| 13 | Co | f | -0.004 | -0.039 | 1.490 | 1.447 |
| 14 | Co | f | -0.004 | -0.039 | 1.490 | 1.447 |
| 15 | Co | f | -0.004 | -0.039 | 1.490 | 1.447 |
| 16 | Co | f | -0.004 | -0.039 | 1.490 | 1.447 |
| 17 | Co | f | -0.006 | -0.037 | 1.470 | 1.427 |
| 18 | Co | f | -0.006 | -0.037 | 1.470 | 1.427 |
| 19 | Co | f | -0.006 | -0.037 | 1.470 | 1.427 |
| 20 | Co | f | -0.006 | -0.037 | 1.470 | 1.427 |
| 21 | Co | d | -0.006 | -0.039 | 1.564 | 1.519 |
| 22 | Co | d | -0.006 | -0.039 | 1.564 | 1.519 |
| 23 | Co | d | -0.006 | -0.039 | 1.564 | 1.519 |
| 24 | Co | d | -0.006 | -0.039 | 1.564 | 1.519 |
| 25 | Co | d | -0.004 | -0.040 | 1.571 | 1.526 |
| 26 | Co | d | -0.004 | -0.040 | 1.571 | 1.526 |
| 27 | Co | e | -0.001 | -0.042 | 1.473 | 1.430 |
| 28 | Co | e | -0.001 | -0.042 | 1.473 | 1.430 |
| 29 | Co | e | -0.001 | -0.042 | 1.473 | 1.430 |
| 30 | Co | e | -0.001 | -0.042 | 1.473 | 1.430 |
| 31 | Co | f | -0.006 | -0.036 | 1.472 | 1.431 |
| 32 | Co | f | -0.006 | -0.036 | 1.472 | 1.431 |
| 33 | Co | e | -0.001 | -0.042 | 1.468 | 1.425 |
| 34 | Co | e | -0.001 | -0.042 | 1.468 | 1.425 |
| 35 | Co | f | -0.006 | -0.036 | 1.472 | 1.431 |
| 36 | Co | f | -0.006 | -0.036 | 1.472 | 1.431 |
Convex Hull: Sm-Co-Zn
Energy above hull 0.024 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 MAGMOM6*5.0 2*0.6 28*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 = 6*5.0 2*0.6 28*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh2 × 2 × 3
Maximum reciprocal spacing0.36452 Å−1
View exact KPOINTS
pymatgen with grid density = 1126 / number of atoms 0 Gamma 2 2 3
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 |