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Sm3Co14Cu
Ternary
Overview
Magnetic flux density0.888T
Magnetization density0.076μB Å−3
Total spin moment19.433μB cell−1
MP-reference hull distance0.028eV atom−1
Cell volume255.100Å3
Number of atoms18atoms
Chemical system Sm-Co-Cu
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo14CuSm3
a, b, c8.616, 3.963, 8.622 Å
α, β, γ90.000, 119.961, 90.000°
Cell volume255.100 Å3
Volume per atom14.172 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-62m (No. 189)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 -2
Pearson symbolhP18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 3g | 3 | m2m |
| Co1 | Co | 6j | 6 | m.. |
| Co2 | Co | 2d | 2 | -6.. |
| Co3 | Co | 3f | 3 | m2m |
| Co4 | Co | 3g | 3 | m2m |
| Cu1 | Cu | 1b | 1 | -62m |
Prototype Relationship
Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001
Cell Magnetization
Total spin moment19.433 μB cell−1
Moment per atom1.080 μB atom−1
Magnetization density0.076 μB Å−3
μ0M0.888 T
PAW-sphere total20.397 μB cell−1
Interstitial remainder-0.964 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.729 μB
Transition-metal sublattice21.126 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 3 | -0.729 | -0.243 | -0.244 to -0.242 |
| Co | 14 | 21.102 | 1.507 | 1.461 to 1.542 |
| Cu | 1 | 0.024 | 0.024 | 0.024 to 0.024 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | g | -0.011 | -0.024 | -0.208 | -0.244 |
| 2 | Sm | g | -0.012 | -0.024 | -0.207 | -0.243 |
| 3 | Sm | g | -0.012 | -0.024 | -0.206 | -0.242 |
| 4 | Co | j | -0.005 | -0.039 | 1.586 | 1.542 |
| 5 | Co | d | 0.003 | -0.043 | 1.558 | 1.519 |
| 6 | Co | j | -0.005 | -0.039 | 1.582 | 1.538 |
| 7 | Co | j | -0.005 | -0.039 | 1.580 | 1.537 |
| 8 | Co | j | -0.005 | -0.039 | 1.585 | 1.541 |
| 9 | Co | f | -0.004 | -0.033 | 1.507 | 1.470 |
| 10 | Co | g | 0.001 | -0.042 | 1.511 | 1.470 |
| 11 | Co | g | 0.001 | -0.042 | 1.517 | 1.477 |
| 12 | Co | d | 0.003 | -0.043 | 1.562 | 1.523 |
| 13 | Co | g | 0.001 | -0.042 | 1.518 | 1.478 |
| 14 | Co | j | -0.005 | -0.039 | 1.585 | 1.542 |
| 15 | Co | f | -0.004 | -0.033 | 1.505 | 1.468 |
| 16 | Co | j | -0.005 | -0.039 | 1.579 | 1.536 |
| 17 | Co | f | -0.004 | -0.033 | 1.498 | 1.461 |
| 18 | Cu | b | -0.006 | -0.025 | 0.055 | 0.024 |
Convex Hull: Sm-Co-Cu
Energy above hull 0.028 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 14*2.0 1*0.6
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 14*2.0 1*0.6 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh3 × 6 × 3
Maximum reciprocal spacing0.28057 Å−1
View exact KPOINTS
pymatgen with grid density = 1123 / number of atoms 0 Gamma 3 6 3
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 |
| Cu | PAW_PBE Cu_pv 06Sep2000 | 17.000 | 368.605 |