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Sm3Ni13Cu
Ternary
Overview
Magnetic flux density0.167T
Magnetization density0.014μB Å−3
Total spin moment-3.516μB cell−1
MP-reference hull distance0.060eV atom−1
Cell volume245.380Å3
Number of atoms17atoms
Chemical system Sm-Ni-Cu
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCuNi13Sm3
a, b, c4.915, 4.915, 11.731 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume245.380 Å3
Volume per atom14.434 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP3m1 (No. 156)
Crystal systemTrigonal
Point group3m
Hall symbolP 3 -2"
Pearson symbolhP17
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 1b | 1 | 3m. |
| Sm2 | Sm | 1b | 1 | 3m. |
| Sm3 | Sm | 1b | 1 | 3m. |
| Cu1 | Cu | 1c | 1 | 3m. |
| Ni1 | Ni | 3d | 3 | .m. |
| Ni2 | Ni | 1c | 1 | 3m. |
| Ni3 | Ni | 3d | 3 | .m. |
| Ni4 | Ni | 3d | 3 | .m. |
| Ni5 | Ni | 1a | 1 | 3m. |
| Ni6 | Ni | 1c | 1 | 3m. |
| Ni7 | Ni | 1a | 1 | 3m. |
Prototype Relationship
Cell Magnetization
Total spin moment-3.516 μB cell−1
Moment per atom-0.207 μB atom−1
Magnetization density0.014 μB Å−3
μ0M0.167 T
PAW-sphere total-3.858 μB cell−1
Interstitial remainder0.342 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.149 μB
Transition-metal sublattice-4.007 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 3 | 0.149 | 0.050 | 0.042 to 0.055 |
| Cu | 1 | -0.008 | -0.008 | -0.008 to -0.008 |
| Ni | 13 | -3.999 | -0.308 | -0.392 to -0.203 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | b | 0.001 | 0.005 | 0.046 | 0.052 |
| 2 | Sm | b | 0.000 | 0.004 | 0.038 | 0.042 |
| 3 | Sm | b | 0.001 | 0.005 | 0.048 | 0.055 |
| 4 | Cu | c | 0.000 | 0.006 | -0.014 | -0.008 |
| 5 | Ni | d | -0.000 | 0.004 | -0.395 | -0.392 |
| 6 | Ni | d | -0.000 | 0.004 | -0.395 | -0.392 |
| 7 | Ni | d | -0.000 | 0.004 | -0.395 | -0.392 |
| 8 | Ni | c | 0.001 | 0.006 | -0.280 | -0.273 |
| 9 | Ni | d | -0.000 | 0.002 | -0.248 | -0.246 |
| 10 | Ni | d | 0.000 | 0.006 | -0.335 | -0.329 |
| 11 | Ni | d | 0.000 | 0.006 | -0.335 | -0.329 |
| 12 | Ni | d | 0.000 | 0.006 | -0.335 | -0.329 |
| 13 | Ni | d | -0.000 | 0.002 | -0.248 | -0.246 |
| 14 | Ni | d | -0.000 | 0.002 | -0.248 | -0.246 |
| 15 | Ni | a | 0.001 | 0.004 | -0.209 | -0.203 |
| 16 | Ni | c | -0.001 | 0.007 | -0.340 | -0.335 |
| 17 | Ni | a | -0.000 | 0.006 | -0.293 | -0.287 |
Convex Hull: Sm-Ni-Cu
Energy above hull 0.060 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 MAGMOM3*5.0 1*0.6 13*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 = 3*5.0 1*0.6 13*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 spacing0.29525 Å−1
View exact KPOINTS
pymatgen with grid density = 1130 / 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 |
| Cu | PAW_PBE Cu_pv 06Sep2000 | 17.000 | 368.605 |
| Ni | PAW_PBE Ni_pv 06Sep2000 | 16.000 | 367.945 |