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SmNi10Ti2
Ternary
Overview
Magnetic flux density0.012T
Magnetization density0.001μB Å−3
Total spin moment0.168μB cell−1
MP-reference hull distance0.075eV atom−1
Cell volume166.700Å3
Number of atoms13atoms
Chemical system Sm-Ni-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi10SmTi2
a, b, c3.703, 3.703, 12.155 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume166.700 Å3
Volume per atom12.823 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP4/mmm (No. 123)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-P 4 2
Pearson symboltP13
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 1c | 1 | 4/mmm |
| Ti1 | Ti | 2h | 2 | 4mm |
| Ni1 | Ni | 2g | 2 | 4mm |
| Ni2 | Ni | 2e | 2 | mmm. |
| Ni3 | Ni | 4i | 4 | 2mm. |
| Ni4 | Ni | 2g | 2 | 4mm |
Prototype Relationship
Cell Magnetization
Total spin moment0.168 μB cell−1
Moment per atom0.013 μB atom−1
Magnetization density0.001 μB Å−3
μ0M0.012 T
PAW-sphere total0.286 μB cell−1
Interstitial remainder-0.118 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.004 μB
Transition-metal sublattice0.290 μB
RE–TM alignmentOne_sublattice_near_zero
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 1 | -0.004 | -0.004 | -0.004 to -0.004 |
| Ti | 2 | -0.002 | -0.001 | -0.001 to -0.001 |
| Ni | 10 | 0.292 | 0.029 | 0.010 to 0.062 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | c | -0.000 | -0.001 | -0.004 | -0.004 |
| 2 | Ti | h | 0.001 | -0.001 | -0.001 | -0.001 |
| 3 | Ti | h | 0.001 | -0.001 | -0.001 | -0.001 |
| 4 | Ni | g | 0.001 | 0.000 | 0.026 | 0.026 |
| 5 | Ni | g | 0.001 | 0.000 | 0.026 | 0.026 |
| 6 | Ni | e | -0.000 | 0.001 | 0.010 | 0.010 |
| 7 | Ni | e | -0.000 | 0.001 | 0.010 | 0.010 |
| 8 | Ni | i | 0.000 | -0.000 | 0.024 | 0.024 |
| 9 | Ni | i | 0.000 | -0.000 | 0.024 | 0.024 |
| 10 | Ni | g | 0.000 | -0.000 | 0.062 | 0.062 |
| 11 | Ni | i | 0.000 | -0.000 | 0.024 | 0.024 |
| 12 | Ni | i | 0.000 | -0.000 | 0.024 | 0.024 |
| 13 | Ni | g | 0.000 | -0.000 | 0.062 | 0.062 |
Convex Hull: Sm-Ni-Ti
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 MAGMOM1*5.0 2*0.6 10*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 = 1*5.0 2*0.6 10*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeMonkhorst
Mesh6 × 6 × 2
Maximum reciprocal spacing0.28278 Å−1
View exact KPOINTS
pymatgen with grid density = 1179 / number of atoms 0 Monkhorst 6 6 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 |