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Sm2Ni9Zn
Ternary
Overview
Magnetic flux density0.097T
Magnetization density0.008μB Å−3
Total spin moment-4.194μB cell−1
MP-reference hull distance0.075eV atom−1
Cell volume506.850Å3
Number of atoms36atoms
Chemical system Sm-Ni-Zn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi27Sm6Zn3
a, b, c4.970, 4.970, 23.693 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume506.850 Å3
Volume per atom14.079 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR3m (No. 160)
Crystal systemTrigonal
Point group3m
Hall symbolR 3 -2"
Pearson symbolhR12
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 3a | 3 | 3m |
| Sm2 | Sm | 3a | 3 | 3m |
| Zn1 | Zn | 3a | 3 | 3m |
| Ni1 | Ni | 9b | 9 | .m |
| Ni2 | Ni | 3a | 3 | 3m |
| Ni3 | Ni | 9b | 9 | .m |
| Ni4 | Ni | 3a | 3 | 3m |
| Ni5 | Ni | 3a | 3 | 3m |
Prototype Relationship
Cell Magnetization
Total spin moment-4.194 μB cell−1
Moment per atom-0.116 μB atom−1
Magnetization density0.008 μB Å−3
μ0M0.097 T
PAW-sphere total-4.665 μB cell−1
Interstitial remainder0.471 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.201 μB
Transition-metal sublattice-4.866 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 6 | 0.201 | 0.034 | 0.029 to 0.038 |
| Zn | 3 | 0.033 | 0.011 | 0.011 to 0.011 |
| Ni | 27 | -4.899 | -0.181 | -0.350 to -0.121 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | a | 0.003 | 0.003 | 0.032 | 0.038 |
| 2 | Sm | a | 0.003 | 0.003 | 0.024 | 0.029 |
| 3 | Sm | a | 0.003 | 0.003 | 0.024 | 0.029 |
| 4 | Sm | a | 0.003 | 0.003 | 0.024 | 0.029 |
| 5 | Sm | a | 0.003 | 0.003 | 0.032 | 0.038 |
| 6 | Sm | a | 0.003 | 0.003 | 0.032 | 0.038 |
| 7 | Zn | a | 0.002 | 0.008 | 0.001 | 0.011 |
| 8 | Zn | a | 0.002 | 0.008 | 0.001 | 0.011 |
| 9 | Zn | a | 0.002 | 0.008 | 0.001 | 0.011 |
| 10 | Ni | b | 0.001 | 0.005 | -0.126 | -0.121 |
| 11 | Ni | b | 0.001 | 0.005 | -0.126 | -0.121 |
| 12 | Ni | b | 0.001 | 0.005 | -0.126 | -0.121 |
| 13 | Ni | b | 0.001 | 0.005 | -0.126 | -0.121 |
| 14 | Ni | a | 0.000 | 0.003 | -0.176 | -0.173 |
| 15 | Ni | a | 0.000 | 0.003 | -0.176 | -0.173 |
| 16 | Ni | a | 0.000 | 0.003 | -0.176 | -0.173 |
| 17 | Ni | b | -0.001 | 0.003 | -0.176 | -0.174 |
| 18 | Ni | b | -0.001 | 0.003 | -0.176 | -0.174 |
| 19 | Ni | b | -0.001 | 0.003 | -0.176 | -0.174 |
| 20 | Ni | b | -0.001 | 0.003 | -0.176 | -0.174 |
| 21 | Ni | b | 0.001 | 0.005 | -0.126 | -0.121 |
| 22 | Ni | b | 0.001 | 0.005 | -0.126 | -0.121 |
| 23 | Ni | b | 0.001 | 0.005 | -0.126 | -0.121 |
| 24 | Ni | b | 0.001 | 0.005 | -0.126 | -0.121 |
| 25 | Ni | b | 0.001 | 0.005 | -0.126 | -0.121 |
| 26 | Ni | b | -0.001 | 0.003 | -0.176 | -0.174 |
| 27 | Ni | b | -0.001 | 0.003 | -0.176 | -0.174 |
| 28 | Ni | b | -0.001 | 0.003 | -0.176 | -0.174 |
| 29 | Ni | b | -0.001 | 0.003 | -0.176 | -0.174 |
| 30 | Ni | a | -0.001 | 0.004 | -0.228 | -0.225 |
| 31 | Ni | b | -0.001 | 0.003 | -0.176 | -0.174 |
| 32 | Ni | a | -0.001 | 0.004 | -0.228 | -0.225 |
| 33 | Ni | a | -0.001 | 0.004 | -0.228 | -0.225 |
| 34 | Ni | a | -0.005 | 0.003 | -0.348 | -0.350 |
| 35 | Ni | a | -0.005 | 0.003 | -0.348 | -0.350 |
| 36 | Ni | a | -0.005 | 0.003 | -0.348 | -0.350 |
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 MAGMOM6*5.0 3*0.6 27*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 = 6*5.0 3*0.6 27*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 1
Maximum reciprocal spacing0.29195 Å−1
View exact KPOINTS
pymatgen with grid density = 1120 / number of atoms 0 Gamma 5 5 1
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 |