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Sm3Ni14V
Ternary
Overview
Magnetic flux density0.097T
Magnetization density0.008μB Å−3
Total spin moment-2.090μB cell−1
MP-reference hull distance0.064eV atom−1
Cell volume252.210Å3
Number of atoms18atoms
Chemical system Sm-Ni-V
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi14Sm3V
a, b, c4.964, 4.964, 11.818 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume252.210 Å3
Volume per atom14.012 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 2i | 2 | 3m. |
| Sm2 | Sm | 1f | 1 | -6m2 |
| V1 | V | 1d | 1 | -6m2 |
| Ni1 | Ni | 3j | 3 | mm2 |
| Ni2 | Ni | 2h | 2 | 3m. |
| Ni3 | Ni | 6n | 6 | .m. |
| Ni4 | Ni | 1b | 1 | -6m2 |
| Ni5 | Ni | 2g | 2 | 3m. |
Prototype Relationship
Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001
Cell Magnetization
Total spin moment-2.090 μB cell−1
Moment per atom-0.116 μB atom−1
Magnetization density0.008 μB Å−3
μ0M0.097 T
PAW-sphere total-2.361 μB cell−1
Interstitial remainder0.271 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.105 μB
Transition-metal sublattice-2.466 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 3 | 0.105 | 0.035 | 0.029 to 0.038 |
| V | 1 | 0.287 | 0.287 | 0.287 to 0.287 |
| Ni | 14 | -2.753 | -0.197 | -0.384 to 0.001 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | i | 0.001 | 0.004 | 0.034 | 0.038 |
| 2 | Sm | f | 0.000 | 0.004 | 0.025 | 0.029 |
| 3 | Sm | i | 0.001 | 0.004 | 0.034 | 0.038 |
| 4 | V | d | 0.006 | 0.006 | 0.275 | 0.287 |
| 5 | Ni | j | -0.000 | 0.005 | -0.389 | -0.384 |
| 6 | Ni | h | -0.000 | 0.004 | -0.240 | -0.235 |
| 7 | Ni | h | -0.000 | 0.004 | -0.240 | -0.235 |
| 8 | Ni | j | -0.000 | 0.005 | -0.389 | -0.384 |
| 9 | Ni | n | 0.000 | 0.003 | -0.118 | -0.114 |
| 10 | Ni | b | -0.001 | 0.002 | -0.001 | 0.001 |
| 11 | Ni | j | -0.000 | 0.005 | -0.389 | -0.384 |
| 12 | Ni | n | 0.000 | 0.003 | -0.118 | -0.114 |
| 13 | Ni | n | 0.000 | 0.003 | -0.118 | -0.114 |
| 14 | Ni | n | 0.000 | 0.003 | -0.118 | -0.114 |
| 15 | Ni | n | 0.000 | 0.003 | -0.118 | -0.114 |
| 16 | Ni | n | 0.000 | 0.003 | -0.118 | -0.114 |
| 17 | Ni | g | -0.002 | 0.006 | -0.228 | -0.224 |
| 18 | Ni | g | -0.002 | 0.006 | -0.228 | -0.224 |
Convex Hull: Sm-Ni-V
Energy above hull 0.064 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 MAGMOM18*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 = 18*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 2
Maximum reciprocal spacing0.29231 Å−1
View exact KPOINTS
pymatgen with grid density = 1111 / number of atoms 0 Gamma 5 5 2
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 |