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SmNi7Ti
Ternary
Overview
Magnetic flux density0.034T
Magnetization density0.003μB Å−3
Total spin moment0.344μB cell−1
MP-reference hull distance0.093eV atom−1
Cell volume120.110Å3
Number of atoms9atoms
Chemical system Sm-Ni-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi7SmTi
a, b, c3.760, 3.760, 8.496 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume120.110 Å3
Volume per atom13.346 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP4/mmm (No. 123)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-P 4 2
Pearson symboltP9
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 1a | 1 | 4/mmm |
| Ti1 | Ti | 1b | 1 | 4/mmm |
| Ni1 | Ni | 2h | 2 | 4mm |
| Ni2 | Ni | 1d | 1 | 4/mmm |
| Ni3 | Ni | 4i | 4 | 2mm. |
Prototype Relationship
Cell Magnetization
Total spin moment0.344 μB cell−1
Moment per atom0.038 μB atom−1
Magnetization density0.003 μB Å−3
μ0M0.034 T
PAW-sphere total0.386 μB cell−1
Interstitial remainder-0.042 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.010 μB
Transition-metal sublattice0.396 μB
RE–TM alignmentOne_sublattice_near_zero
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 1 | -0.010 | -0.010 | -0.010 to -0.010 |
| Ti | 1 | -0.030 | -0.030 | -0.030 to -0.030 |
| Ni | 7 | 0.426 | 0.061 | 0.046 to 0.086 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | a | -0.001 | -0.001 | -0.009 | -0.010 |
| 2 | Ti | b | -0.000 | -0.003 | -0.027 | -0.030 |
| 3 | Ni | h | 0.000 | -0.001 | 0.086 | 0.086 |
| 4 | Ni | h | 0.000 | -0.001 | 0.086 | 0.086 |
| 5 | Ni | d | -0.000 | -0.001 | 0.071 | 0.070 |
| 6 | Ni | i | -0.000 | -0.001 | 0.047 | 0.046 |
| 7 | Ni | i | -0.000 | -0.001 | 0.047 | 0.046 |
| 8 | Ni | i | -0.000 | -0.001 | 0.047 | 0.046 |
| 9 | Ni | i | -0.000 | -0.001 | 0.047 | 0.046 |
Convex Hull: Sm-Ni-Ti
Energy above hull 0.093 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 1*0.6 7*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 1*0.6 7*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh6 × 6 × 3
Maximum reciprocal spacing0.27852 Å−1
View exact KPOINTS
pymatgen with grid density = 1122 / number of atoms 0 Gamma 6 6 3
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 |