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Sm2Ni9V
Ternary
Overview
Magnetic flux density0.063T
Magnetization density0.005μB Å−3
Total spin moment0.907μB cell−1
MP-reference hull distance0.088eV atom−1
Cell volume168.500Å3
Number of atoms12atoms
Chemical system Sm-Ni-V
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaNi9Sm2V
a, b, c4.967, 4.967, 7.887 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume168.500 Å3
Volume per atom14.042 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP12
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 1e | 1 | -6m2 |
| Sm2 | Sm | 1f | 1 | -6m2 |
| V1 | V | 1b | 1 | -6m2 |
| Ni1 | Ni | 6n | 6 | .m. |
| Ni2 | Ni | 1d | 1 | -6m2 |
| Ni3 | Ni | 1a | 1 | -6m2 |
| Ni4 | Ni | 1c | 1 | -6m2 |
Prototype Relationship
Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001
Cell Magnetization
Total spin moment0.907 μB cell−1
Moment per atom0.076 μB atom−1
Magnetization density0.005 μB Å−3
μ0M0.063 T
PAW-sphere total0.863 μB cell−1
Interstitial remainder0.044 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.024 μB
Transition-metal sublattice0.839 μB
RE–TM alignmentOne_sublattice_near_zero
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 2 | 0.024 | 0.012 | -0.002 to 0.026 |
| V | 1 | 0.449 | 0.449 | 0.449 to 0.449 |
| Ni | 9 | 0.390 | 0.043 | 0.040 to 0.058 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | e | -0.001 | 0.001 | -0.003 | -0.002 |
| 2 | Sm | f | 0.003 | 0.002 | 0.021 | 0.026 |
| 3 | V | b | 0.007 | 0.005 | 0.437 | 0.449 |
| 4 | Ni | n | -0.000 | 0.001 | 0.040 | 0.040 |
| 5 | Ni | n | -0.000 | 0.001 | 0.040 | 0.040 |
| 6 | Ni | n | -0.000 | 0.001 | 0.040 | 0.040 |
| 7 | Ni | n | -0.000 | 0.001 | 0.040 | 0.040 |
| 8 | Ni | n | -0.000 | 0.001 | 0.040 | 0.040 |
| 9 | Ni | d | -0.003 | 0.001 | 0.048 | 0.046 |
| 10 | Ni | n | -0.000 | 0.001 | 0.040 | 0.040 |
| 11 | Ni | a | 0.000 | 0.002 | 0.044 | 0.046 |
| 12 | Ni | c | 0.003 | 0.000 | 0.055 | 0.058 |
Convex Hull: Sm-Ni-V
Energy above hull 0.088 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 MAGMOM12*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 = 12*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 3
Maximum reciprocal spacing0.29215 Å−1
View exact KPOINTS
pymatgen with grid density = 1120 / number of atoms 0 Gamma 5 5 3
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 |