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SmCo16
Binary
Overview
Magnetic flux density1.426T
Magnetization density0.122μB Å−3
Total spin moment25.146μB cell−1
MP-reference hull distance0.086eV atom−1
Cell volume205.440Å3
Number of atoms17atoms
Chemical system Sm-Co
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo16Sm
a, b, c3.634, 3.643, 15.519 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume205.440 Å3
Volume per atom12.085 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP4/mmm (No. 123)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-P 4 2
Pearson symboltP17
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 1b | 1 | 4/mmm |
| Co1 | Co | 4i | 4 | 2mm. |
| Co2 | Co | 2g | 2 | 4mm |
| Co3 | Co | 2h | 2 | 4mm |
| Co4 | Co | 4i | 4 | 2mm. |
| Co5 | Co | 2h | 2 | 4mm |
| Co6 | Co | 1a | 1 | 4/mmm |
| Co7 | Co | 1c | 1 | 4/mmm |
Prototype Relationship
Cell Magnetization
Total spin moment25.146 μB cell−1
Moment per atom1.479 μB atom−1
Magnetization density0.122 μB Å−3
μ0M1.426 T
PAW-sphere total25.642 μB cell−1
Interstitial remainder-0.496 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.179 μB
Transition-metal sublattice25.821 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 1 | -0.179 | -0.179 | -0.179 to -0.179 |
| Co | 16 | 25.821 | 1.614 | 1.283 to 1.690 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | b | -0.011 | -0.015 | -0.152 | -0.179 |
| 2 | Co | i | -0.012 | -0.048 | 1.743 | 1.684 |
| 3 | Co | g | -0.012 | -0.051 | 1.748 | 1.684 |
| 4 | Co | h | -0.012 | -0.043 | 1.706 | 1.652 |
| 5 | Co | i | -0.008 | -0.043 | 1.677 | 1.627 |
| 6 | Co | g | -0.012 | -0.051 | 1.747 | 1.684 |
| 7 | Co | i | -0.012 | -0.048 | 1.749 | 1.689 |
| 8 | Co | i | -0.012 | -0.048 | 1.748 | 1.688 |
| 9 | Co | h | -0.004 | -0.038 | 1.325 | 1.283 |
| 10 | Co | h | -0.012 | -0.043 | 1.708 | 1.653 |
| 11 | Co | i | -0.009 | -0.042 | 1.670 | 1.619 |
| 12 | Co | a | -0.012 | -0.051 | 1.714 | 1.650 |
| 13 | Co | i | -0.008 | -0.043 | 1.669 | 1.618 |
| 14 | Co | i | -0.012 | -0.048 | 1.744 | 1.685 |
| 15 | Co | i | -0.009 | -0.043 | 1.662 | 1.611 |
| 16 | Co | h | -0.004 | -0.037 | 1.346 | 1.304 |
| 17 | Co | c | -0.010 | -0.050 | 1.750 | 1.690 |
Convex Hull: Sm-Co
Energy above hull 0.086 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 MAGMOM1*5.0 16*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 = 1*5.0 16*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh8 × 6 × 1
Maximum reciprocal spacing0.40488 Å−1
View exact KPOINTS
pymatgen with grid density = 1375 / number of atoms 0 Gamma 8 6 1
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Sm | PAW_PBE Sm_3 07Sep2000 | 11.000 | 177.087 |
| Co | PAW_PBE Co 06Sep2000 | 9.000 | 267.969 |