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Sm3Co14V
Ternary
Overview
Magnetic flux density0.808T
Magnetization density0.069μB Å−3
Total spin moment17.792μB cell−1
MP-reference hull distance0.064eV atom−1
Cell volume256.730Å3
Number of atoms18atoms
Chemical system Sm-Co-V
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo14Sm3V
a, b, c8.667, 8.667, 3.946 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume256.730 Å3
Volume per atom14.263 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 | 3f | 3 | m2m |
| V1 | V | 1a | 1 | -62m |
| Co1 | Co | 6k | 6 | m.. |
| Co2 | Co | 3f | 3 | m2m |
| Co3 | Co | 3g | 3 | m2m |
| Co4 | Co | 2c | 2 | -6.. |
Prototype Relationship
Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001
Cell Magnetization
Total spin moment17.792 μB cell−1
Moment per atom0.988 μB atom−1
Magnetization density0.069 μB Å−3
μ0M0.808 T
PAW-sphere total18.697 μB cell−1
Interstitial remainder-0.905 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.687 μB
Transition-metal sublattice19.384 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 3 | -0.687 | -0.229 | -0.229 to -0.229 |
| V | 1 | -0.417 | -0.417 | -0.417 to -0.417 |
| Co | 14 | 19.801 | 1.414 | 1.183 to 1.494 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | f | -0.010 | -0.023 | -0.196 | -0.229 |
| 2 | Sm | f | -0.010 | -0.023 | -0.196 | -0.229 |
| 3 | Sm | f | -0.010 | -0.023 | -0.196 | -0.229 |
| 4 | V | a | -0.014 | -0.029 | -0.375 | -0.417 |
| 5 | Co | k | -0.007 | -0.038 | 1.519 | 1.475 |
| 6 | Co | k | -0.007 | -0.038 | 1.519 | 1.475 |
| 7 | Co | k | -0.007 | -0.038 | 1.519 | 1.475 |
| 8 | Co | k | -0.007 | -0.038 | 1.519 | 1.475 |
| 9 | Co | f | 0.005 | -0.038 | 1.527 | 1.494 |
| 10 | Co | k | -0.007 | -0.038 | 1.519 | 1.475 |
| 11 | Co | k | -0.007 | -0.038 | 1.519 | 1.475 |
| 12 | Co | f | 0.005 | -0.038 | 1.527 | 1.494 |
| 13 | Co | g | -0.001 | -0.024 | 1.207 | 1.183 |
| 14 | Co | g | -0.001 | -0.024 | 1.207 | 1.183 |
| 15 | Co | f | 0.005 | -0.038 | 1.527 | 1.494 |
| 16 | Co | g | -0.001 | -0.024 | 1.207 | 1.183 |
| 17 | Co | c | 0.005 | -0.042 | 1.497 | 1.460 |
| 18 | Co | c | 0.005 | -0.042 | 1.497 | 1.460 |
Convex Hull: Sm-Co-V
Energy above hull 0.064 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 MAGMOM4*5.0 14*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 = 4*5.0 14*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh3 × 3 × 6
Maximum reciprocal spacing0.27903 Å−1
View exact KPOINTS
pymatgen with grid density = 1139 / number of atoms 0 Gamma 3 3 6
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Sm | PAW_PBE Sm_3 07Sep2000 | 11.000 | 177.087 |
| V | PAW_PBE V_pv 07Sep2000 | 11.000 | 263.675 |
| Co | PAW_PBE Co 06Sep2000 | 9.000 | 267.969 |