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Sm2Co9Zn
Ternary
Overview
Magnetic flux density0.803T
Magnetization density0.069μB Å−3
Total spin moment11.888μB cell−1
MP-reference hull distance0.034eV atom−1
Cell volume172.610Å3
Number of atoms12atoms
Chemical system Sm-Co-Zn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo9Sm2Zn
a, b, c5.016, 5.016, 7.922 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume172.610 Å3
Volume per atom14.384 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP12
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 1f | 1 | -6m2 |
| Sm2 | Sm | 1e | 1 | -6m2 |
| Zn1 | Zn | 1d | 1 | -6m2 |
| Co1 | Co | 1b | 1 | -6m2 |
| Co2 | Co | 6n | 6 | .m. |
| Co3 | Co | 1c | 1 | -6m2 |
| Co4 | Co | 1a | 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 moment11.888 μB cell−1
Moment per atom0.991 μB atom−1
Magnetization density0.069 μB Å−3
μ0M0.803 T
PAW-sphere total12.529 μB cell−1
Interstitial remainder-0.641 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.481 μB
Transition-metal sublattice13.010 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 2 | -0.481 | -0.240 | -0.245 to -0.236 |
| Zn | 1 | -0.063 | -0.063 | -0.063 to -0.063 |
| Co | 9 | 13.073 | 1.453 | 1.395 to 1.527 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | f | -0.011 | -0.024 | -0.210 | -0.245 |
| 2 | Sm | e | -0.012 | -0.022 | -0.201 | -0.236 |
| 3 | Zn | d | -0.002 | -0.056 | -0.005 | -0.063 |
| 4 | Co | b | -0.004 | -0.037 | 1.436 | 1.395 |
| 5 | Co | n | -0.005 | -0.036 | 1.483 | 1.442 |
| 6 | Co | n | -0.005 | -0.036 | 1.483 | 1.442 |
| 7 | Co | n | -0.005 | -0.036 | 1.483 | 1.442 |
| 8 | Co | n | -0.005 | -0.036 | 1.483 | 1.442 |
| 9 | Co | c | 0.006 | -0.038 | 1.559 | 1.527 |
| 10 | Co | n | -0.005 | -0.036 | 1.483 | 1.442 |
| 11 | Co | n | -0.005 | -0.036 | 1.483 | 1.442 |
| 12 | Co | a | 0.007 | -0.045 | 1.538 | 1.499 |
Convex Hull: Sm-Co-Zn
Energy above hull 0.034 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*5.0 1*0.6 9*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 = 2*5.0 1*0.6 9*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 3
Maximum reciprocal spacing0.28930 Å−1
View exact KPOINTS
pymatgen with grid density = 1119 / number of atoms 0 Gamma 5 5 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 |