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Sm2Ni9Cu
Ternary
Featured
Overview
Magnetic flux density0.170T
Magnetization density0.015μB Å−3
Total spin moment-2.431μB cell−1
MP-reference hull distance0.000eV atom−1
Cell volume166.340Å3
Number of atoms12atoms
Chemical system Sm-Ni-Cu
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCuNi9Sm2
a, b, c4.929, 4.929, 7.905 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume166.340 Å3
Volume per atom13.862 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 | 1d | 1 | -6m2 |
| Sm2 | Sm | 1c | 1 | -6m2 |
| Cu1 | Cu | 1f | 1 | -6m2 |
| Ni1 | Ni | 6n | 6 | .m. |
| Ni2 | Ni | 1a | 1 | -6m2 |
| Ni3 | Ni | 1b | 1 | -6m2 |
| Ni4 | Ni | 1e | 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 moment-2.431 μB cell−1
Moment per atom-0.203 μB atom−1
Magnetization density0.015 μB Å−3
μ0M0.170 T
PAW-sphere total-2.699 μB cell−1
Interstitial remainder0.268 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.105 μB
Transition-metal sublattice-2.804 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 2 | 0.105 | 0.053 | 0.050 to 0.055 |
| Cu | 1 | -0.014 | -0.014 | -0.014 to -0.014 |
| Ni | 9 | -2.790 | -0.310 | -0.340 to -0.223 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | d | 0.000 | 0.005 | 0.045 | 0.050 |
| 2 | Sm | c | 0.001 | 0.006 | 0.048 | 0.055 |
| 3 | Cu | f | 0.003 | 0.006 | -0.022 | -0.014 |
| 4 | Ni | n | 0.000 | 0.006 | -0.328 | -0.323 |
| 5 | Ni | n | 0.000 | 0.006 | -0.328 | -0.323 |
| 6 | Ni | n | 0.000 | 0.006 | -0.328 | -0.323 |
| 7 | Ni | n | 0.000 | 0.006 | -0.328 | -0.323 |
| 8 | Ni | n | 0.000 | 0.006 | -0.328 | -0.323 |
| 9 | Ni | a | -0.000 | 0.007 | -0.346 | -0.340 |
| 10 | Ni | b | 0.002 | 0.006 | -0.231 | -0.223 |
| 11 | Ni | n | 0.000 | 0.006 | -0.328 | -0.323 |
| 12 | Ni | e | 0.001 | 0.006 | -0.295 | -0.289 |
Convex Hull: Sm-Ni-Cu
Energy above hull 0.000 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 MAGMOM2*5.0 1*0.6 9*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 = 2*5.0 1*0.6 9*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 spacing0.29436 Å−1
View exact KPOINTS
pymatgen with grid density = 1125 / 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 |
| Cu | PAW_PBE Cu_pv 06Sep2000 | 17.000 | 368.605 |
| Ni | PAW_PBE Ni_pv 06Sep2000 | 16.000 | 367.945 |