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Sm2Ni9Zn
Ternary
Overview
Magnetic flux density0.121T
Magnetization density0.010μB Å−3
Total spin moment-1.754μB cell−1
MP-reference hull distance0.004eV atom−1
Cell volume169.240Å3
Number of atoms12atoms
Chemical system Sm-Ni-Zn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi9Sm2Zn
a, b, c4.980, 4.980, 7.880 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume169.240 Å3
Volume per atom14.103 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP12
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 1e | 1 | -6m2 |
| Sm2 | Sm | 1f | 1 | -6m2 |
| Zn1 | Zn | 1b | 1 | -6m2 |
| Ni1 | Ni | 6n | 6 | .m. |
| Ni2 | Ni | 1d | 1 | -6m2 |
| Ni3 | Ni | 1a | 1 | -6m2 |
| Ni4 | Ni | 1c | 1 | -6m2 |
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-1.754 μB cell−1
Moment per atom-0.146 μB atom−1
Magnetization density0.010 μB Å−3
μ0M0.121 T
PAW-sphere total-1.954 μB cell−1
Interstitial remainder0.200 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.081 μB
Transition-metal sublattice-2.035 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 2 | 0.081 | 0.040 | 0.038 to 0.043 |
| Zn | 1 | 0.012 | 0.012 | 0.012 to 0.012 |
| Ni | 9 | -2.047 | -0.227 | -0.281 to -0.142 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | e | 0.001 | 0.004 | 0.038 | 0.043 |
| 2 | Sm | f | -0.001 | 0.003 | 0.036 | 0.038 |
| 3 | Zn | b | 0.001 | 0.010 | 0.001 | 0.012 |
| 4 | Ni | n | 0.000 | 0.005 | -0.240 | -0.235 |
| 5 | Ni | n | 0.000 | 0.005 | -0.240 | -0.235 |
| 6 | Ni | n | 0.000 | 0.005 | -0.240 | -0.235 |
| 7 | Ni | n | 0.000 | 0.005 | -0.240 | -0.235 |
| 8 | Ni | n | 0.000 | 0.005 | -0.240 | -0.235 |
| 9 | Ni | d | 0.002 | 0.005 | -0.148 | -0.142 |
| 10 | Ni | a | -0.000 | 0.005 | -0.286 | -0.281 |
| 11 | Ni | n | 0.000 | 0.005 | -0.240 | -0.235 |
| 12 | Ni | c | 0.001 | 0.005 | -0.220 | -0.214 |
Convex Hull: Sm-Ni-Zn
Energy above hull 0.004 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 MAGMOM2*5.0 1*0.6 9*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 = 2*5.0 1*0.6 9*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 3
Maximum reciprocal spacing0.29138 Å−1
View exact KPOINTS
pymatgen with grid density = 1138 / number of atoms 0 Gamma 5 5 3
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 |