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Sm3Ni14Cu
Ternary
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Overview
Magnetic flux density0.186T
Magnetization density0.016μB Å−3
Total spin moment-3.995μB cell−1
MP-reference hull distance0.003eV atom−1
Cell volume250.060Å3
Number of atoms18atoms
Chemical system Sm-Ni-Cu
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCuNi14Sm3
a, b, c8.543, 8.543, 3.956 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume250.060 Å3
Volume per atom13.892 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 |
| Cu1 | Cu | 1a | 1 | -62m |
| Ni1 | Ni | 3g | 3 | m2m |
| Ni2 | Ni | 3f | 3 | m2m |
| Ni3 | Ni | 6k | 6 | m.. |
| Ni4 | Ni | 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 moment-3.995 μB cell−1
Moment per atom-0.222 μB atom−1
Magnetization density0.016 μB Å−3
μ0M0.186 T
PAW-sphere total-4.376 μB cell−1
Interstitial remainder0.381 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.159 μB
Transition-metal sublattice-4.535 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 3 | 0.159 | 0.053 | 0.053 to 0.053 |
| Cu | 1 | -0.032 | -0.032 | -0.032 to -0.032 |
| Ni | 14 | -4.503 | -0.322 | -0.359 to -0.264 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | f | 0.002 | 0.005 | 0.046 | 0.053 |
| 2 | Sm | f | 0.002 | 0.005 | 0.046 | 0.053 |
| 3 | Sm | f | 0.002 | 0.005 | 0.046 | 0.053 |
| 4 | Cu | a | -0.000 | 0.006 | -0.038 | -0.032 |
| 5 | Ni | g | 0.000 | 0.004 | -0.318 | -0.314 |
| 6 | Ni | f | -0.001 | 0.007 | -0.299 | -0.293 |
| 7 | Ni | f | -0.001 | 0.007 | -0.299 | -0.293 |
| 8 | Ni | f | -0.001 | 0.007 | -0.299 | -0.293 |
| 9 | Ni | k | 0.000 | 0.005 | -0.365 | -0.359 |
| 10 | Ni | k | 0.000 | 0.005 | -0.365 | -0.359 |
| 11 | Ni | g | 0.000 | 0.004 | -0.318 | -0.314 |
| 12 | Ni | g | 0.000 | 0.004 | -0.318 | -0.314 |
| 13 | Ni | k | 0.000 | 0.005 | -0.365 | -0.359 |
| 14 | Ni | k | 0.000 | 0.005 | -0.365 | -0.359 |
| 15 | Ni | k | 0.000 | 0.005 | -0.365 | -0.359 |
| 16 | Ni | k | 0.000 | 0.005 | -0.365 | -0.359 |
| 17 | Ni | c | -0.001 | 0.007 | -0.270 | -0.264 |
| 18 | Ni | c | -0.001 | 0.007 | -0.270 | -0.264 |
Convex Hull: Sm-Ni-Cu
Energy above hull 0.003 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 1*0.6 14*5.0
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 = 3*5.0 1*0.6 14*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh3 × 3 × 6
Maximum reciprocal spacing0.28308 Å−1
View exact KPOINTS
pymatgen with grid density = 1137 / 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 |
| Cu | PAW_PBE Cu_pv 06Sep2000 | 17.000 | 368.605 |
| Ni | PAW_PBE Ni_pv 06Sep2000 | 16.000 | 367.945 |