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SmNi12
Binary
Overview
Magnetic flux density0.417T
Magnetization density0.036μB Å−3
Total spin moment11.342μB cell−1
MP-reference hull distance0.037eV atom−1
Cell volume316.890Å3
Number of atoms26atoms
Chemical system Sm-Ni
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi24Sm2
a, b, c8.204, 8.204, 4.708 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume316.890 Å3
Volume per atom12.188 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupI4/mmm (No. 139)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-I 4 2
Pearson symboltI26
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 2b | 2 | 4/mmm |
| Ni1 | Ni | 8i | 8 | m2m. |
| Ni2 | Ni | 8j | 8 | m2m. |
| Ni3 | Ni | 8f | 8 | ..2/m |
Prototype Relationship
Parent space groupI4/mmm (No. 139)
AFLOW ANRL labelA12B_tI26_139_fij_a-001
Cell Magnetization
Total spin moment11.342 μB cell−1
Moment per atom0.436 μB atom−1
Magnetization density0.036 μB Å−3
μ0M0.417 T
PAW-sphere total12.096 μB cell−1
Interstitial remainder-0.754 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.160 μB
Transition-metal sublattice12.256 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 2 | -0.160 | -0.080 | -0.080 to -0.080 |
| Ni | 24 | 12.256 | 0.511 | 0.496 to 0.537 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | b | -0.003 | -0.008 | -0.069 | -0.080 |
| 2 | Sm | b | -0.003 | -0.008 | -0.069 | -0.080 |
| 3 | Ni | i | 0.000 | -0.010 | 0.506 | 0.496 |
| 4 | Ni | i | 0.000 | -0.010 | 0.506 | 0.496 |
| 5 | Ni | i | 0.000 | -0.010 | 0.506 | 0.496 |
| 6 | Ni | i | 0.000 | -0.010 | 0.506 | 0.496 |
| 7 | Ni | i | 0.000 | -0.010 | 0.506 | 0.496 |
| 8 | Ni | i | 0.000 | -0.010 | 0.506 | 0.496 |
| 9 | Ni | i | 0.000 | -0.010 | 0.506 | 0.496 |
| 10 | Ni | i | 0.000 | -0.010 | 0.506 | 0.496 |
| 11 | Ni | j | -0.001 | -0.009 | 0.508 | 0.499 |
| 12 | Ni | j | -0.001 | -0.009 | 0.508 | 0.499 |
| 13 | Ni | j | -0.001 | -0.009 | 0.508 | 0.499 |
| 14 | Ni | j | -0.001 | -0.009 | 0.508 | 0.499 |
| 15 | Ni | j | -0.001 | -0.009 | 0.508 | 0.499 |
| 16 | Ni | j | -0.001 | -0.009 | 0.508 | 0.499 |
| 17 | Ni | j | -0.001 | -0.009 | 0.508 | 0.499 |
| 18 | Ni | j | -0.001 | -0.009 | 0.508 | 0.499 |
| 19 | Ni | f | 0.000 | -0.010 | 0.547 | 0.537 |
| 20 | Ni | f | 0.000 | -0.010 | 0.547 | 0.537 |
| 21 | Ni | f | 0.000 | -0.010 | 0.547 | 0.537 |
| 22 | Ni | f | 0.000 | -0.010 | 0.547 | 0.537 |
| 23 | Ni | f | 0.000 | -0.010 | 0.547 | 0.537 |
| 24 | Ni | f | 0.000 | -0.010 | 0.547 | 0.537 |
| 25 | Ni | f | 0.000 | -0.010 | 0.547 | 0.537 |
| 26 | Ni | f | 0.000 | -0.010 | 0.547 | 0.537 |
Convex Hull: Sm-Ni
Energy above hull 0.037 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 MAGMOM26*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 = 26*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh3 × 3 × 5
Maximum reciprocal spacing0.26691 Å−1
View exact KPOINTS
pymatgen with grid density = 1262 / number of atoms 0 Gamma 3 3 5
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Sm | PAW_PBE Sm_3 07Sep2000 | 11.000 | 177.087 |
| Ni | PAW_PBE Ni_pv 06Sep2000 | 16.000 | 367.945 |