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SmNi13V3
Ternary
Overview
Magnetic flux density0.063T
Magnetization density0.005μB Å−3
Total spin moment1.121μB cell−1
MP-reference hull distance0.073eV atom−1
Cell volume206.020Å3
Number of atoms17atoms
Chemical system Sm-Ni-V
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi13SmV3
a, b, c3.578, 3.578, 16.093 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume206.020 Å3
Volume per atom12.119 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP4/mmm (No. 123)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-P 4 2
Pearson symboltP17
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 1c | 1 | 4/mmm |
| V1 | V | 1d | 1 | 4/mmm |
| V2 | V | 2h | 2 | 4mm |
| Ni1 | Ni | 2g | 2 | 4mm |
| Ni2 | Ni | 1b | 1 | 4/mmm |
| Ni3 | Ni | 4i | 4 | 2mm. |
| Ni4 | Ni | 2g | 2 | 4mm |
| Ni5 | Ni | 4i | 4 | 2mm. |
Prototype Relationship
Cell Magnetization
Total spin moment1.121 μB cell−1
Moment per atom0.066 μB atom−1
Magnetization density0.005 μB Å−3
μ0M0.063 T
PAW-sphere total1.019 μB cell−1
Interstitial remainder0.102 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.017 μB
Transition-metal sublattice1.002 μB
RE–TM alignmentOne_sublattice_near_zero
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 1 | 0.017 | 0.017 | 0.017 to 0.017 |
| V | 3 | 0.777 | 0.259 | 0.131 to 0.515 |
| Ni | 13 | 0.225 | 0.017 | -0.017 to 0.069 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | c | -0.000 | 0.005 | 0.012 | 0.017 |
| 2 | V | d | 0.004 | 0.008 | 0.503 | 0.515 |
| 3 | V | h | 0.000 | 0.002 | 0.129 | 0.131 |
| 4 | V | h | 0.000 | 0.002 | 0.129 | 0.131 |
| 5 | Ni | g | 0.003 | 0.004 | 0.063 | 0.069 |
| 6 | Ni | b | -0.002 | 0.005 | -0.020 | -0.017 |
| 7 | Ni | g | 0.003 | 0.004 | 0.063 | 0.069 |
| 8 | Ni | i | -0.000 | 0.001 | 0.012 | 0.012 |
| 9 | Ni | i | -0.000 | 0.001 | 0.012 | 0.012 |
| 10 | Ni | g | -0.000 | -0.000 | 0.013 | 0.012 |
| 11 | Ni | i | -0.000 | 0.001 | 0.012 | 0.012 |
| 12 | Ni | i | -0.000 | 0.001 | 0.012 | 0.012 |
| 13 | Ni | g | -0.000 | -0.000 | 0.013 | 0.012 |
| 14 | Ni | i | -0.001 | 0.002 | 0.007 | 0.008 |
| 15 | Ni | i | -0.001 | 0.002 | 0.007 | 0.008 |
| 16 | Ni | i | -0.001 | 0.002 | 0.007 | 0.008 |
| 17 | Ni | i | -0.001 | 0.002 | 0.007 | 0.008 |
Convex Hull: Sm-Ni-V
Energy above hull 0.073 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 MAGMOM17*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 = 17*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 spacing0.39044 Å−1
View exact KPOINTS
pymatgen with grid density = 1297 / 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 |
| V | PAW_PBE V_pv 07Sep2000 | 11.000 | 263.675 |
| Ni | PAW_PBE Ni_pv 06Sep2000 | 16.000 | 367.945 |