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Sm3Ni14Zn
Ternary
Overview
Magnetic flux density0.136T
Magnetization density0.012μB Å−3
Total spin moment-2.916μB cell−1
MP-reference hull distance0.075eV atom−1
Cell volume248.280Å3
Number of atoms18atoms
Chemical system Sm-Ni-Zn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi14Sm3Zn
a, b, c4.885, 4.885, 12.014 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume248.280 Å3
Volume per atom13.793 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP3m1 (No. 156)
Crystal systemTrigonal
Point group3m
Hall symbolP 3 -2"
Pearson symbolhP18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 1b | 1 | 3m. |
| Sm2 | Sm | 1b | 1 | 3m. |
| Sm3 | Sm | 1b | 1 | 3m. |
| Zn1 | Zn | 1a | 1 | 3m. |
| Ni1 | Ni | 3d | 3 | .m. |
| Ni2 | Ni | 1c | 1 | 3m. |
| Ni3 | Ni | 3d | 3 | .m. |
| Ni4 | Ni | 1c | 1 | 3m. |
| Ni5 | Ni | 1a | 1 | 3m. |
| Ni6 | Ni | 1a | 1 | 3m. |
| Ni7 | Ni | 3d | 3 | .m. |
| Ni8 | Ni | 1c | 1 | 3m. |
Prototype Relationship
Cell Magnetization
Total spin moment-2.916 μB cell−1
Moment per atom-0.162 μB atom−1
Magnetization density0.012 μB Å−3
μ0M0.136 T
PAW-sphere total-3.181 μB cell−1
Interstitial remainder0.265 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.134 μB
Transition-metal sublattice-3.315 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 3 | 0.134 | 0.045 | 0.040 to 0.048 |
| Zn | 1 | 0.004 | 0.004 | 0.004 to 0.004 |
| Ni | 14 | -3.319 | -0.237 | -0.293 to -0.183 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | b | 0.002 | 0.005 | 0.040 | 0.046 |
| 2 | Sm | b | 0.002 | 0.005 | 0.041 | 0.048 |
| 3 | Sm | b | 0.001 | 0.004 | 0.034 | 0.040 |
| 4 | Zn | a | -0.002 | 0.005 | 0.001 | 0.004 |
| 5 | Ni | d | -0.001 | 0.002 | -0.184 | -0.183 |
| 6 | Ni | d | -0.001 | 0.002 | -0.184 | -0.183 |
| 7 | Ni | d | -0.001 | 0.002 | -0.184 | -0.183 |
| 8 | Ni | c | 0.001 | 0.006 | -0.287 | -0.281 |
| 9 | Ni | d | -0.000 | 0.005 | -0.281 | -0.276 |
| 10 | Ni | d | -0.000 | 0.005 | -0.281 | -0.276 |
| 11 | Ni | c | -0.001 | 0.005 | -0.297 | -0.293 |
| 12 | Ni | a | -0.001 | 0.003 | -0.258 | -0.256 |
| 13 | Ni | d | -0.000 | 0.005 | -0.281 | -0.276 |
| 14 | Ni | a | 0.000 | 0.004 | -0.270 | -0.265 |
| 15 | Ni | d | 0.000 | 0.005 | -0.214 | -0.208 |
| 16 | Ni | d | 0.000 | 0.005 | -0.214 | -0.208 |
| 17 | Ni | c | 0.001 | 0.004 | -0.228 | -0.223 |
| 18 | Ni | d | 0.000 | 0.005 | -0.214 | -0.208 |
Convex Hull: Sm-Ni-Zn
Energy above hull 0.075 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
Mesh5 × 5 × 2
Maximum reciprocal spacing0.29704 Å−1
View exact KPOINTS
pymatgen with grid density = 1139 / number of atoms 0 Gamma 5 5 2
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Sm | PAW_PBE Sm_3 07Sep2000 | 11.000 | 177.087 |
| Zn | PAW_PBE Zn 06Sep2000 | 12.000 | 276.727 |
| Ni | PAW_PBE Ni_pv 06Sep2000 | 16.000 | 367.945 |