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Sm3Ni13Mn
Ternary
Overview
Magnetic flux density0.186T
Magnetization density0.016μB Å−3
Total spin moment7.864μB cell−1
MP-reference hull distance0.072eV atom−1
Cell volume492.730Å3
Number of atoms34atoms
Chemical system Sm-Ni-Mn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaMn2Ni26Sm6
a, b, c8.536, 4.935, 11.695 Å
α, β, γ90.000, 90.044, 90.000°
Cell volume492.730 Å3
Volume per atom14.492 Å3 atom−1
Formula units, Z2
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 | 2b | 2 | 3m. |
| Sm2 | Sm | 2b | 2 | 3m. |
| Sm3 | Sm | 2b | 2 | 3m. |
| Mn1 | Mn | 2c | 2 | 3m. |
| Ni1 | Ni | 2c | 2 | 3m. |
| Ni2 | Ni | 4d | 4 | .m. |
| Ni3 | Ni | 4d | 4 | .m. |
| Ni4 | Ni | 2d | 2 | .m. |
| Ni5 | Ni | 2d | 2 | .m. |
| Ni6 | Ni | 2d | 2 | .m. |
| Ni7 | Ni | 4d | 4 | .m. |
| Ni8 | Ni | 2c | 2 | 3m. |
| Ni9 | Ni | 2a | 2 | 3m. |
| Ni10 | Ni | 2a | 2 | 3m. |
Prototype Relationship
Cell Magnetization
Total spin moment7.864 μB cell−1
Moment per atom0.231 μB atom−1
Magnetization density0.016 μB Å−3
μ0M0.186 T
PAW-sphere total7.914 μB cell−1
Interstitial remainder-0.050 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.076 μB
Transition-metal sublattice7.990 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 6 | -0.076 | -0.013 | -0.021 to -0.005 |
| Mn | 2 | 6.434 | 3.217 | 3.217 to 3.217 |
| Ni | 26 | 1.556 | 0.060 | -0.233 to 0.339 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | b | -0.002 | -0.001 | -0.010 | -0.012 |
| 2 | Sm | b | -0.002 | -0.001 | -0.010 | -0.012 |
| 3 | Sm | b | -0.006 | 0.006 | -0.021 | -0.021 |
| 4 | Sm | b | -0.006 | 0.006 | -0.021 | -0.021 |
| 5 | Sm | b | 0.000 | 0.000 | -0.006 | -0.005 |
| 6 | Sm | b | 0.000 | 0.000 | -0.006 | -0.005 |
| 7 | Mn | c | 0.037 | 0.030 | 3.149 | 3.217 |
| 8 | Mn | c | 0.037 | 0.030 | 3.149 | 3.217 |
| 9 | Ni | c | -0.001 | -0.004 | 0.048 | 0.043 |
| 10 | Ni | c | -0.001 | -0.004 | 0.048 | 0.043 |
| 11 | Ni | d | -0.003 | -0.005 | 0.170 | 0.163 |
| 12 | Ni | d | -0.003 | -0.005 | 0.170 | 0.163 |
| 13 | Ni | d | -0.003 | -0.005 | 0.170 | 0.163 |
| 14 | Ni | d | -0.003 | -0.005 | 0.170 | 0.163 |
| 15 | Ni | d | 0.000 | 0.002 | -0.173 | -0.170 |
| 16 | Ni | d | 0.000 | 0.002 | -0.173 | -0.170 |
| 17 | Ni | d | -0.000 | 0.002 | -0.177 | -0.176 |
| 18 | Ni | d | -0.000 | 0.002 | -0.177 | -0.176 |
| 19 | Ni | d | -0.003 | -0.004 | 0.184 | 0.177 |
| 20 | Ni | d | -0.003 | -0.004 | 0.184 | 0.177 |
| 21 | Ni | d | 0.000 | 0.002 | -0.173 | -0.170 |
| 22 | Ni | d | 0.000 | 0.002 | -0.173 | -0.170 |
| 23 | Ni | d | -0.003 | -0.007 | 0.258 | 0.249 |
| 24 | Ni | d | -0.003 | -0.007 | 0.258 | 0.249 |
| 25 | Ni | d | -0.003 | -0.007 | 0.246 | 0.236 |
| 26 | Ni | d | -0.003 | -0.007 | 0.246 | 0.236 |
| 27 | Ni | d | -0.003 | -0.007 | 0.246 | 0.236 |
| 28 | Ni | d | -0.003 | -0.007 | 0.246 | 0.236 |
| 29 | Ni | c | -0.002 | -0.001 | -0.076 | -0.079 |
| 30 | Ni | c | -0.002 | -0.001 | -0.076 | -0.079 |
| 31 | Ni | a | -0.003 | 0.003 | -0.233 | -0.233 |
| 32 | Ni | a | -0.003 | 0.003 | -0.233 | -0.233 |
| 33 | Ni | a | -0.001 | -0.018 | 0.358 | 0.339 |
| 34 | Ni | a | -0.001 | -0.018 | 0.358 | 0.339 |
Convex Hull: Sm-Ni-Mn
Energy above hull 0.072 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 MAGMOM34*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 = 34*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh2 × 5 × 2
Maximum reciprocal spacing0.36803 Å−1
View exact KPOINTS
pymatgen with grid density = 1098 / number of atoms 0 Gamma 2 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 |