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Sm2Ni13Ti
Ternary
Overview
Magnetic flux density0.135T
Magnetization density0.012μB Å−3
Total spin moment-2.470μB cell−1
MP-reference hull distance0.094eV atom−1
Cell volume212.730Å3
Number of atoms16atoms
Chemical system Sm-Ni-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi13Sm2Ti
a, b, c4.865, 4.865, 10.380 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume212.730 Å3
Volume per atom13.296 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP6/mmm (No. 191)
Crystal systemHexagonal
Point group6/mmm
Hall symbol-P 6 2
Pearson symbolhP16
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 2e | 2 | 6mm |
| Ti1 | Ti | 1a | 1 | 6/mmm |
| Ni1 | Ni | 4h | 4 | 3m. |
| Ni2 | Ni | 6i | 6 | 2mm |
| Ni3 | Ni | 3g | 3 | mmm |
Prototype Relationship
Cell Magnetization
Total spin moment-2.470 μB cell−1
Moment per atom-0.154 μB atom−1
Magnetization density0.012 μB Å−3
μ0M0.135 T
PAW-sphere total-2.714 μB cell−1
Interstitial remainder0.244 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.084 μB
Transition-metal sublattice-2.798 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 2 | 0.084 | 0.042 | 0.042 to 0.042 |
| Ti | 1 | 0.148 | 0.148 | 0.148 to 0.148 |
| Ni | 13 | -2.946 | -0.227 | -0.314 to -0.162 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | e | 0.002 | 0.004 | 0.036 | 0.042 |
| 2 | Sm | e | 0.002 | 0.004 | 0.036 | 0.042 |
| 3 | Ti | a | -0.000 | 0.008 | 0.140 | 0.148 |
| 4 | Ni | h | -0.002 | 0.004 | -0.261 | -0.258 |
| 5 | Ni | h | -0.002 | 0.004 | -0.261 | -0.258 |
| 6 | Ni | h | -0.002 | 0.004 | -0.261 | -0.258 |
| 7 | Ni | h | -0.002 | 0.004 | -0.261 | -0.258 |
| 8 | Ni | i | -0.000 | 0.003 | -0.165 | -0.162 |
| 9 | Ni | i | -0.000 | 0.003 | -0.165 | -0.162 |
| 10 | Ni | i | -0.000 | 0.003 | -0.165 | -0.162 |
| 11 | Ni | i | -0.000 | 0.003 | -0.165 | -0.162 |
| 12 | Ni | g | 0.000 | 0.006 | -0.320 | -0.314 |
| 13 | Ni | i | -0.000 | 0.003 | -0.165 | -0.162 |
| 14 | Ni | i | -0.000 | 0.003 | -0.165 | -0.162 |
| 15 | Ni | g | 0.000 | 0.006 | -0.320 | -0.314 |
| 16 | Ni | g | 0.000 | 0.006 | -0.320 | -0.314 |
Convex Hull: Sm-Ni-Ti
Energy above hull 0.094 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 13*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 13*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 spacing0.30266 Å−1
View exact KPOINTS
pymatgen with grid density = 1195 / 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 |
| Ti | PAW_PBE Ti_pv 07Sep2000 | 10.000 | 222.338 |
| Ni | PAW_PBE Ni_pv 06Sep2000 | 16.000 | 367.945 |