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Sm3Ni14Mn
Ternary
Overview
Magnetic flux density0.162T
Magnetization density0.014μB Å−3
Total spin moment3.481μB cell−1
MP-reference hull distance0.024eV atom−1
Cell volume250.950Å3
Number of atoms18atoms
Chemical system Sm-Ni-Mn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaMnNi14Sm3
a, b, c4.947, 4.947, 11.840 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume250.950 Å3
Volume per atom13.942 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 | 2g | 2 | 3m. |
| Sm2 | Sm | 1a | 1 | -6m2 |
| Mn1 | Mn | 1e | 1 | -6m2 |
| Ni1 | Ni | 6n | 6 | .m. |
| Ni2 | Ni | 3k | 3 | mm2 |
| Ni3 | Ni | 2i | 2 | 3m. |
| Ni4 | Ni | 2h | 2 | 3m. |
| Ni5 | 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 moment3.481 μB cell−1
Moment per atom0.193 μB atom−1
Magnetization density0.014 μB Å−3
μ0M0.162 T
PAW-sphere total3.416 μB cell−1
Interstitial remainder0.065 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.011 μB
Transition-metal sublattice3.405 μB
RE–TM alignmentOne_sublattice_near_zero
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 3 | 0.011 | 0.004 | -0.008 to 0.010 |
| Mn | 1 | 3.222 | 3.222 | 3.222 to 3.222 |
| Ni | 14 | 0.183 | 0.013 | -0.323 to 0.372 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | g | 0.001 | 0.001 | 0.007 | 0.009 |
| 2 | Sm | a | -0.002 | 0.006 | -0.012 | -0.008 |
| 3 | Sm | g | 0.001 | 0.001 | 0.008 | 0.010 |
| 4 | Mn | e | 0.039 | 0.030 | 3.153 | 3.222 |
| 5 | Ni | n | -0.003 | -0.006 | 0.233 | 0.224 |
| 6 | Ni | n | -0.003 | -0.006 | 0.233 | 0.224 |
| 7 | Ni | n | -0.003 | -0.006 | 0.233 | 0.224 |
| 8 | Ni | k | -0.000 | 0.004 | -0.327 | -0.323 |
| 9 | Ni | i | -0.001 | -0.000 | -0.048 | -0.049 |
| 10 | Ni | k | -0.000 | 0.004 | -0.327 | -0.323 |
| 11 | Ni | k | -0.000 | 0.004 | -0.327 | -0.323 |
| 12 | Ni | n | -0.003 | -0.006 | 0.224 | 0.216 |
| 13 | Ni | n | -0.003 | -0.006 | 0.224 | 0.216 |
| 14 | Ni | h | -0.002 | 0.005 | -0.219 | -0.216 |
| 15 | Ni | n | -0.003 | -0.006 | 0.224 | 0.216 |
| 16 | Ni | h | -0.002 | 0.005 | -0.223 | -0.221 |
| 17 | Ni | c | -0.000 | -0.014 | 0.387 | 0.372 |
| 18 | Ni | i | -0.001 | -0.000 | -0.053 | -0.054 |
Convex Hull: Sm-Ni-Mn
Energy above hull 0.024 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 spacing0.29331 Å−1
View exact KPOINTS
pymatgen with grid density = 1134 / 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 |
| Mn | PAW_PBE Mn_pv 07Sep2000 | 13.000 | 269.865 |
| Ni | PAW_PBE Ni_pv 06Sep2000 | 16.000 | 367.945 |