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SmCo5
Binary
Overview
Magnetic flux density0.966T
Magnetization density0.083μB Å−3
Total spin moment7.029μB cell−1
MP-reference hull distance0.020eV atom−1
Cell volume84.780Å3
Number of atoms6atoms
Chemical system Sm-Co
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo5Sm
a, b, c4.984, 4.984, 3.941 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume84.780 Å3
Volume per atom14.130 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP6/mmm (No. 191)
Crystal systemHexagonal
Point group6/mmm
Hall symbol-P 6 2
Pearson symbolhP6
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 1b | 1 | 6/mmm |
| Co1 | Co | 3f | 3 | mmm |
| Co2 | Co | 2d | 2 | -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 moment7.029 μB cell−1
Moment per atom1.171 μB atom−1
Magnetization density0.083 μB Å−3
μ0M0.966 T
PAW-sphere total7.344 μB cell−1
Interstitial remainder-0.315 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.259 μB
Transition-metal sublattice7.603 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 1 | -0.259 | -0.259 | -0.259 to -0.259 |
| Co | 5 | 7.603 | 1.521 | 1.508 to 1.529 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | b | -0.014 | -0.024 | -0.222 | -0.259 |
| 2 | Co | f | -0.005 | -0.040 | 1.575 | 1.529 |
| 3 | Co | f | -0.005 | -0.040 | 1.575 | 1.529 |
| 4 | Co | f | -0.005 | -0.040 | 1.575 | 1.529 |
| 5 | Co | d | 0.002 | -0.045 | 1.552 | 1.508 |
| 6 | Co | d | 0.002 | -0.045 | 1.552 | 1.508 |
Convex Hull: Sm-Co
Energy above hull 0.020 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 5*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 5*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 6
Maximum reciprocal spacing0.29116 Å−1
View exact KPOINTS
pymatgen with grid density = 1142 / number of atoms 0 Gamma 5 5 6
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 |