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Sm2Ni16Cr
Ternary
Overview
Magnetic flux density0.063T
Magnetization density0.005μB Å−3
Total spin moment-3.958μB cell−1
MP-reference hull distance0.026eV atom−1
Cell volume726.590Å3
Number of atoms57atoms
Chemical system Sm-Ni-Cr
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCr3Ni48Sm6
a, b, c8.306, 8.306, 12.161 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume726.590 Å3
Volume per atom12.747 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR3m (No. 160)
Crystal systemTrigonal
Point group3m
Hall symbolR 3 -2"
Pearson symbolhR19
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 3a | 3 | 3m |
| Sm2 | Sm | 3a | 3 | 3m |
| Cr1 | Cr | 3a | 3 | 3m |
| Ni1 | Ni | 9b | 9 | .m |
| Ni2 | Ni | 18c | 18 | 1 |
| Ni3 | Ni | 9b | 9 | .m |
| Ni4 | Ni | 9b | 9 | .m |
| Ni5 | Ni | 3a | 3 | 3m |
Prototype Relationship
Parent prototypeTh2Zn17-type (A17B2)
Parent space groupR-3m (No. 166)
AFLOW ANRL labelA17B2_hR19_166_cegh_c-001
Cell Magnetization
Total spin moment-3.958 μB cell−1
Moment per atom-0.069 μB atom−1
Magnetization density0.005 μB Å−3
μ0M0.063 T
PAW-sphere total-5.553 μB cell−1
Interstitial remainder1.595 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.390 μB
Transition-metal sublattice-5.943 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 6 | 0.390 | 0.065 | 0.061 to 0.069 |
| Cr | 3 | 7.368 | 2.456 | 2.456 to 2.456 |
| Ni | 48 | -13.311 | -0.277 | -0.347 to -0.003 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | a | 0.003 | 0.007 | 0.060 | 0.069 |
| 2 | Sm | a | 0.003 | 0.007 | 0.060 | 0.069 |
| 3 | Sm | a | 0.002 | 0.007 | 0.052 | 0.061 |
| 4 | Sm | a | 0.002 | 0.007 | 0.052 | 0.061 |
| 5 | Sm | a | 0.002 | 0.007 | 0.052 | 0.061 |
| 6 | Sm | a | 0.003 | 0.007 | 0.060 | 0.069 |
| 7 | Cr | a | 0.028 | 0.039 | 2.390 | 2.456 |
| 8 | Cr | a | 0.028 | 0.039 | 2.390 | 2.456 |
| 9 | Cr | a | 0.028 | 0.039 | 2.390 | 2.456 |
| 10 | Ni | b | 0.000 | 0.006 | -0.292 | -0.286 |
| 11 | Ni | b | 0.000 | 0.006 | -0.292 | -0.286 |
| 12 | Ni | b | 0.000 | 0.006 | -0.292 | -0.286 |
| 13 | Ni | b | 0.000 | 0.006 | -0.292 | -0.286 |
| 14 | Ni | b | 0.000 | 0.006 | -0.292 | -0.286 |
| 15 | Ni | b | 0.000 | 0.006 | -0.292 | -0.286 |
| 16 | Ni | b | 0.000 | 0.006 | -0.292 | -0.286 |
| 17 | Ni | c | -0.001 | 0.005 | -0.284 | -0.280 |
| 18 | Ni | c | -0.001 | 0.005 | -0.284 | -0.280 |
| 19 | Ni | c | -0.001 | 0.005 | -0.284 | -0.280 |
| 20 | Ni | c | -0.001 | 0.005 | -0.284 | -0.280 |
| 21 | Ni | b | 0.000 | 0.006 | -0.292 | -0.286 |
| 22 | Ni | b | 0.000 | 0.006 | -0.292 | -0.286 |
| 23 | Ni | c | -0.001 | 0.005 | -0.284 | -0.280 |
| 24 | Ni | c | -0.001 | 0.005 | -0.284 | -0.280 |
| 25 | Ni | c | -0.001 | 0.005 | -0.284 | -0.280 |
| 26 | Ni | c | -0.001 | 0.005 | -0.284 | -0.280 |
| 27 | Ni | c | -0.001 | 0.005 | -0.284 | -0.280 |
| 28 | Ni | c | -0.001 | 0.005 | -0.284 | -0.280 |
| 29 | Ni | c | -0.001 | 0.005 | -0.284 | -0.280 |
| 30 | Ni | c | -0.001 | 0.005 | -0.284 | -0.280 |
| 31 | Ni | c | -0.001 | 0.005 | -0.284 | -0.280 |
| 32 | Ni | c | -0.001 | 0.005 | -0.284 | -0.280 |
| 33 | Ni | b | -0.003 | 0.008 | -0.289 | -0.285 |
| 34 | Ni | b | -0.003 | 0.008 | -0.289 | -0.285 |
| 35 | Ni | c | -0.001 | 0.005 | -0.284 | -0.280 |
| 36 | Ni | c | -0.001 | 0.005 | -0.284 | -0.280 |
| 37 | Ni | c | -0.001 | 0.005 | -0.284 | -0.280 |
| 38 | Ni | c | -0.001 | 0.005 | -0.284 | -0.280 |
| 39 | Ni | b | -0.003 | 0.005 | -0.349 | -0.347 |
| 40 | Ni | b | -0.003 | 0.005 | -0.349 | -0.347 |
| 41 | Ni | b | -0.003 | 0.005 | -0.349 | -0.347 |
| 42 | Ni | b | -0.003 | 0.005 | -0.349 | -0.347 |
| 43 | Ni | b | -0.003 | 0.005 | -0.349 | -0.347 |
| 44 | Ni | b | -0.003 | 0.005 | -0.349 | -0.347 |
| 45 | Ni | b | -0.003 | 0.008 | -0.289 | -0.285 |
| 46 | Ni | b | -0.003 | 0.008 | -0.289 | -0.285 |
| 47 | Ni | b | -0.003 | 0.008 | -0.289 | -0.285 |
| 48 | Ni | b | -0.003 | 0.008 | -0.289 | -0.285 |
| 49 | Ni | b | -0.003 | 0.008 | -0.289 | -0.285 |
| 50 | Ni | b | -0.003 | 0.008 | -0.289 | -0.285 |
| 51 | Ni | b | -0.003 | 0.008 | -0.289 | -0.285 |
| 52 | Ni | b | -0.003 | 0.005 | -0.349 | -0.347 |
| 53 | Ni | b | -0.003 | 0.005 | -0.349 | -0.347 |
| 54 | Ni | b | -0.003 | 0.005 | -0.349 | -0.347 |
| 55 | Ni | a | -0.001 | 0.015 | -0.017 | -0.003 |
| 56 | Ni | a | -0.001 | 0.015 | -0.017 | -0.003 |
| 57 | Ni | a | -0.001 | 0.015 | -0.017 | -0.003 |
Convex Hull: Sm-Ni-Cr
Energy above hull 0.026 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 MAGMOM57*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 = 57*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh3 × 3 × 2
Maximum reciprocal spacing0.29116 Å−1
View exact KPOINTS
pymatgen with grid density = 1221 / number of atoms 0 Gamma 3 3 2
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Sm | PAW_PBE Sm_3 07Sep2000 | 11.000 | 177.087 |
| Cr | PAW_PBE Cr_pv 07Sep2000 | 12.000 | 265.683 |
| Ni | PAW_PBE Ni_pv 06Sep2000 | 16.000 | 367.945 |