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SmNi10Ti2
Ternary
Overview
Magnetic flux density0.052T
Magnetization density0.004μB Å−3
Total spin moment-1.525μB cell−1
MP-reference hull distance0.092eV atom−1
Cell volume336.860Å3
Number of atoms26atoms
Chemical system Sm-Ni-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi20Sm2Ti4
a, b, c3.699, 3.699, 24.614 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume336.860 Å3
Volume per atom12.956 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupI4mm (No. 107)
Crystal systemTetragonal
Point group4mm
Hall symbolI 4 -2
Pearson symboltI26
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 2a | 2 | 4mm |
| Ti1 | Ti | 2a | 2 | 4mm |
| Ti2 | Ti | 2a | 2 | 4mm |
| Ni1 | Ni | 4b | 4 | 2mm. |
| Ni2 | Ni | 4b | 4 | 2mm. |
| Ni3 | Ni | 2a | 2 | 4mm |
| Ni4 | Ni | 2a | 2 | 4mm |
| Ni5 | Ni | 2a | 2 | 4mm |
| Ni6 | Ni | 2a | 2 | 4mm |
| Ni7 | Ni | 4b | 4 | 2mm. |
Prototype Relationship
Cell Magnetization
Total spin moment-1.525 μB cell−1
Moment per atom-0.059 μB atom−1
Magnetization density0.004 μB Å−3
μ0M0.052 T
PAW-sphere total-1.636 μB cell−1
Interstitial remainder0.111 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.006 μB
Transition-metal sublattice-1.642 μB
RE–TM alignmentOne_sublattice_near_zero
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 2 | 0.006 | 0.003 | 0.003 to 0.003 |
| Ti | 4 | 0.004 | 0.001 | 0.001 to 0.001 |
| Ni | 20 | -1.646 | -0.082 | -0.197 to -0.006 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | a | -0.000 | -0.002 | 0.005 | 0.003 |
| 2 | Sm | a | -0.000 | -0.002 | 0.005 | 0.003 |
| 3 | Ti | a | -0.001 | -0.000 | 0.002 | 0.001 |
| 4 | Ti | a | -0.001 | -0.000 | 0.002 | 0.001 |
| 5 | Ti | a | 0.000 | 0.000 | 0.001 | 0.001 |
| 6 | Ti | a | 0.000 | 0.000 | 0.001 | 0.001 |
| 7 | Ni | b | -0.001 | 0.000 | -0.099 | -0.099 |
| 8 | Ni | b | -0.001 | 0.000 | -0.099 | -0.099 |
| 9 | Ni | b | -0.001 | 0.000 | -0.099 | -0.099 |
| 10 | Ni | b | -0.001 | 0.000 | -0.099 | -0.099 |
| 11 | Ni | b | -0.000 | -0.000 | -0.005 | -0.006 |
| 12 | Ni | b | -0.000 | -0.000 | -0.005 | -0.006 |
| 13 | Ni | b | -0.000 | -0.000 | -0.005 | -0.006 |
| 14 | Ni | b | -0.000 | -0.000 | -0.005 | -0.006 |
| 15 | Ni | a | -0.004 | 0.002 | -0.196 | -0.197 |
| 16 | Ni | a | -0.004 | 0.002 | -0.196 | -0.197 |
| 17 | Ni | a | -0.002 | 0.001 | -0.049 | -0.050 |
| 18 | Ni | a | -0.002 | 0.001 | -0.049 | -0.050 |
| 19 | Ni | a | -0.000 | -0.001 | -0.030 | -0.031 |
| 20 | Ni | a | -0.000 | -0.001 | -0.030 | -0.031 |
| 21 | Ni | a | -0.001 | -0.005 | -0.165 | -0.171 |
| 22 | Ni | a | -0.001 | -0.005 | -0.165 | -0.171 |
| 23 | Ni | b | -0.001 | -0.002 | -0.080 | -0.082 |
| 24 | Ni | b | -0.001 | -0.002 | -0.080 | -0.082 |
| 25 | Ni | b | -0.001 | -0.002 | -0.080 | -0.082 |
| 26 | Ni | b | -0.001 | -0.002 | -0.080 | -0.082 |
Convex Hull: Sm-Ni-Ti
Energy above hull 0.092 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 4*0.6 20*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 4*0.6 20*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh6 × 6 × 1
Maximum reciprocal spacing0.28307 Å−1
View exact KPOINTS
pymatgen with grid density = 1237 / number of atoms 0 Gamma 6 6 1
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 |