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Sm2Ni15Zn
Ternary
Overview
Magnetic flux density0.216T
Magnetization density0.018μB Å−3
Total spin moment-8.887μB cell−1
MP-reference hull distance0.075eV atom−1
Cell volume479.930Å3
Number of atoms36atoms
Chemical system Sm-Ni-Zn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi30Sm4Zn2
a, b, c14.407, 8.324, 4.002 Å
α, β, γ90.000, 90.003, 90.000°
Cell volume479.930 Å3
Volume per atom13.331 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupP6/mmm (No. 191)
Crystal systemHexagonal
Point group6/mmm
Hall symbol-P 6 2
Pearson symbolhP18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 4c | 4 | -6m2 |
| Zn1 | Zn | 2a | 2 | 6/mmm |
| Ni1 | Ni | 4g | 4 | mmm |
| Ni2 | Ni | 8j | 8 | m2m |
| Ni3 | Ni | 4m | 4 | mm2 |
| Ni4 | Ni | 2g | 2 | mmm |
| Ni5 | Ni | 8m | 8 | mm2 |
| Ni6 | Ni | 4j | 4 | m2m |
Prototype Relationship
Cell Magnetization
Total spin moment-8.887 μB cell−1
Moment per atom-0.247 μB atom−1
Magnetization density0.018 μB Å−3
μ0M0.216 T
PAW-sphere total-9.624 μB cell−1
Interstitial remainder0.737 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.228 μB
Transition-metal sublattice-9.852 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 4 | 0.228 | 0.057 | 0.057 to 0.057 |
| Zn | 2 | 0.014 | 0.007 | 0.007 to 0.007 |
| Ni | 30 | -9.866 | -0.329 | -0.436 to -0.284 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | c | 0.003 | 0.006 | 0.048 | 0.057 |
| 2 | Sm | c | 0.003 | 0.006 | 0.048 | 0.057 |
| 3 | Sm | c | 0.003 | 0.006 | 0.048 | 0.057 |
| 4 | Sm | c | 0.003 | 0.006 | 0.048 | 0.057 |
| 5 | Zn | a | -0.003 | 0.009 | 0.001 | 0.007 |
| 6 | Zn | a | -0.003 | 0.009 | 0.001 | 0.007 |
| 7 | Ni | g | -0.000 | 0.006 | -0.383 | -0.377 |
| 8 | Ni | g | -0.000 | 0.006 | -0.383 | -0.377 |
| 9 | Ni | j | 0.000 | 0.006 | -0.315 | -0.308 |
| 10 | Ni | j | 0.000 | 0.006 | -0.315 | -0.308 |
| 11 | Ni | j | 0.000 | 0.006 | -0.315 | -0.308 |
| 12 | Ni | j | 0.000 | 0.006 | -0.315 | -0.308 |
| 13 | Ni | g | -0.000 | 0.006 | -0.383 | -0.377 |
| 14 | Ni | g | -0.000 | 0.006 | -0.383 | -0.377 |
| 15 | Ni | m | 0.001 | 0.004 | -0.383 | -0.377 |
| 16 | Ni | m | 0.001 | 0.004 | -0.383 | -0.377 |
| 17 | Ni | g | -0.001 | 0.005 | -0.439 | -0.436 |
| 18 | Ni | g | -0.001 | 0.005 | -0.439 | -0.436 |
| 19 | Ni | m | 0.001 | 0.006 | -0.304 | -0.297 |
| 20 | Ni | m | 0.001 | 0.006 | -0.304 | -0.297 |
| 21 | Ni | m | 0.001 | 0.006 | -0.304 | -0.297 |
| 22 | Ni | m | 0.001 | 0.006 | -0.304 | -0.297 |
| 23 | Ni | j | 0.000 | 0.006 | -0.315 | -0.308 |
| 24 | Ni | j | 0.000 | 0.006 | -0.315 | -0.308 |
| 25 | Ni | m | 0.001 | 0.006 | -0.304 | -0.297 |
| 26 | Ni | m | 0.001 | 0.006 | -0.304 | -0.297 |
| 27 | Ni | m | 0.001 | 0.006 | -0.304 | -0.297 |
| 28 | Ni | m | 0.001 | 0.006 | -0.304 | -0.297 |
| 29 | Ni | j | 0.000 | 0.006 | -0.315 | -0.308 |
| 30 | Ni | j | 0.000 | 0.006 | -0.315 | -0.308 |
| 31 | Ni | m | 0.001 | 0.004 | -0.383 | -0.378 |
| 32 | Ni | m | 0.001 | 0.004 | -0.383 | -0.378 |
| 33 | Ni | j | 0.001 | 0.006 | -0.290 | -0.284 |
| 34 | Ni | j | 0.001 | 0.006 | -0.290 | -0.284 |
| 35 | Ni | j | 0.001 | 0.006 | -0.290 | -0.284 |
| 36 | Ni | j | 0.001 | 0.006 | -0.290 | -0.284 |
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 MAGMOM4*5.0 2*0.6 30*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 = 4*5.0 2*0.6 30*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh1 × 3 × 6
Maximum reciprocal spacing0.43613 Å−1
View exact KPOINTS
pymatgen with grid density = 1211 / number of atoms 0 Gamma 1 3 6
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 |