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Sm3Fe14Zn
Ternary
Overview
Magnetic flux density1.253T
Magnetization density0.107μB Å−3
Total spin moment85.373μB cell−1
MP-reference hull distance0.067eV atom−1
Cell volume794.070Å3
Number of atoms54atoms
Chemical system Sm-Fe-Zn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe42Sm9Zn3
a, b, c5.050, 5.050, 35.948 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume794.070 Å3
Volume per atom14.705 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR3m (No. 160)
Crystal systemTrigonal
Point group3m
Hall symbolR 3 -2"
Pearson symbolhR18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 3a | 3 | 3m |
| Sm2 | Sm | 3a | 3 | 3m |
| Sm3 | Sm | 3a | 3 | 3m |
| Zn1 | Zn | 3a | 3 | 3m |
| Fe1 | Fe | 3a | 3 | 3m |
| Fe2 | Fe | 9b | 9 | .m |
| Fe3 | Fe | 9b | 9 | .m |
| Fe4 | Fe | 3a | 3 | 3m |
| Fe5 | Fe | 9b | 9 | .m |
| Fe6 | Fe | 3a | 3 | 3m |
| Fe7 | Fe | 3a | 3 | 3m |
| Fe8 | Fe | 3a | 3 | 3m |
Prototype Relationship
Cell Magnetization
Total spin moment85.373 μB cell−1
Moment per atom1.581 μB atom−1
Magnetization density0.107 μB Å−3
μ0M1.253 T
PAW-sphere total87.513 μB cell−1
Interstitial remainder-2.140 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-2.337 μB
Transition-metal sublattice89.850 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 9 | -2.337 | -0.260 | -0.277 to -0.237 |
| Zn | 3 | -0.201 | -0.067 | -0.067 to -0.067 |
| Fe | 42 | 90.051 | 2.144 | 1.989 to 2.325 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | a | -0.031 | -0.013 | -0.233 | -0.277 |
| 2 | Sm | a | -0.026 | -0.027 | -0.184 | -0.237 |
| 3 | Sm | a | -0.026 | -0.027 | -0.184 | -0.237 |
| 4 | Sm | a | -0.031 | -0.013 | -0.233 | -0.277 |
| 5 | Sm | a | -0.031 | -0.013 | -0.233 | -0.277 |
| 6 | Sm | a | -0.026 | -0.031 | -0.208 | -0.265 |
| 7 | Sm | a | -0.026 | -0.031 | -0.208 | -0.265 |
| 8 | Sm | a | -0.026 | -0.031 | -0.208 | -0.265 |
| 9 | Sm | a | -0.026 | -0.027 | -0.184 | -0.237 |
| 10 | Zn | a | -0.004 | -0.079 | 0.015 | -0.067 |
| 11 | Zn | a | -0.004 | -0.079 | 0.015 | -0.067 |
| 12 | Zn | a | -0.004 | -0.079 | 0.015 | -0.067 |
| 13 | Fe | a | 0.008 | -0.036 | 2.215 | 2.186 |
| 14 | Fe | a | 0.008 | -0.036 | 2.215 | 2.186 |
| 15 | Fe | a | 0.008 | -0.036 | 2.215 | 2.186 |
| 16 | Fe | b | 0.006 | -0.015 | 2.264 | 2.255 |
| 17 | Fe | b | 0.003 | -0.026 | 2.106 | 2.083 |
| 18 | Fe | a | 0.005 | -0.033 | 2.226 | 2.198 |
| 19 | Fe | a | 0.005 | -0.033 | 2.226 | 2.198 |
| 20 | Fe | a | 0.005 | -0.033 | 2.226 | 2.198 |
| 21 | Fe | b | 0.006 | -0.015 | 2.264 | 2.255 |
| 22 | Fe | b | 0.006 | -0.015 | 2.264 | 2.255 |
| 23 | Fe | b | 0.006 | -0.015 | 2.264 | 2.255 |
| 24 | Fe | b | 0.006 | -0.015 | 2.264 | 2.255 |
| 25 | Fe | b | 0.006 | -0.015 | 2.264 | 2.255 |
| 26 | Fe | b | 0.006 | -0.015 | 2.264 | 2.255 |
| 27 | Fe | b | 0.006 | -0.015 | 2.264 | 2.255 |
| 28 | Fe | b | 0.006 | -0.015 | 2.264 | 2.255 |
| 29 | Fe | b | 0.003 | -0.026 | 2.106 | 2.083 |
| 30 | Fe | b | 0.003 | -0.026 | 2.106 | 2.083 |
| 31 | Fe | b | 0.003 | -0.026 | 2.106 | 2.083 |
| 32 | Fe | b | 0.003 | -0.026 | 2.106 | 2.083 |
| 33 | Fe | b | 0.000 | -0.032 | 2.097 | 2.065 |
| 34 | Fe | b | 0.000 | -0.032 | 2.097 | 2.065 |
| 35 | Fe | b | 0.000 | -0.032 | 2.097 | 2.065 |
| 36 | Fe | b | 0.000 | -0.032 | 2.097 | 2.065 |
| 37 | Fe | b | 0.000 | -0.032 | 2.097 | 2.065 |
| 38 | Fe | a | 0.008 | -0.037 | 2.140 | 2.110 |
| 39 | Fe | a | 0.008 | -0.037 | 2.140 | 2.110 |
| 40 | Fe | a | 0.008 | -0.037 | 2.140 | 2.110 |
| 41 | Fe | b | 0.003 | -0.026 | 2.106 | 2.083 |
| 42 | Fe | b | 0.003 | -0.026 | 2.106 | 2.083 |
| 43 | Fe | b | 0.003 | -0.026 | 2.106 | 2.083 |
| 44 | Fe | b | 0.003 | -0.026 | 2.106 | 2.083 |
| 45 | Fe | a | 0.003 | -0.015 | 2.001 | 1.989 |
| 46 | Fe | a | 0.003 | -0.015 | 2.001 | 1.989 |
| 47 | Fe | a | 0.003 | -0.015 | 2.001 | 1.989 |
| 48 | Fe | a | 0.010 | -0.038 | 2.354 | 2.325 |
| 49 | Fe | a | 0.010 | -0.038 | 2.354 | 2.325 |
| 50 | Fe | a | 0.010 | -0.038 | 2.354 | 2.325 |
| 51 | Fe | b | 0.000 | -0.032 | 2.097 | 2.065 |
| 52 | Fe | b | 0.000 | -0.032 | 2.097 | 2.065 |
| 53 | Fe | b | 0.000 | -0.032 | 2.097 | 2.065 |
| 54 | Fe | b | 0.000 | -0.032 | 2.097 | 2.065 |
Convex Hull: Sm-Fe-Zn
Energy above hull 0.067 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 MAGMOM9*5.0 3*0.6 42*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 = 9*5.0 3*0.6 42*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 1
Maximum reciprocal spacing0.28731 Å−1
View exact KPOINTS
pymatgen with grid density = 1072 / number of atoms 0 Gamma 5 5 1
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Sm | PAW_PBE Sm_3 07Sep2000 | 11.000 | 177.087 |
| Zn | PAW_PBE Zn 06Sep2000 | 12.000 | 276.727 |
| Fe | PAW_PBE Fe_pv 06Sep2000 | 14.000 | 293.238 |