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Sm2Fe16Ti
Ternary
Overview
Magnetic flux density1.510T
Magnetization density0.130μB Å−3
Total spin moment102.113μB cell−1
MP-reference hull distance0.019eV atom−1
Cell volume787.880Å3
Number of atoms57atoms
Chemical system Sm-Fe-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe48Sm6Ti3
a, b, c8.546, 8.546, 12.458 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume787.880 Å3
Volume per atom13.822 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR3m (No. 160)
Crystal systemTrigonal
Point group3m
Hall symbolR 3 -2"
Pearson symbolhR19
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 3a | 3 | 3m |
| Sm2 | Sm | 3a | 3 | 3m |
| Ti1 | Ti | 3a | 3 | 3m |
| Fe1 | Fe | 9b | 9 | .m |
| Fe2 | Fe | 18c | 18 | 1 |
| Fe3 | Fe | 9b | 9 | .m |
| Fe4 | Fe | 9b | 9 | .m |
| Fe5 | Fe | 3a | 3 | 3m |
Prototype Relationship
Parent prototypeTh2Zn17-type (A17B2)
Parent space groupR-3m (No. 166)
AFLOW ANRL labelA17B2_hR19_166_cegh_c-001
Cell Magnetization
Total spin moment102.113 μB cell−1
Moment per atom1.791 μB atom−1
Magnetization density0.130 μB Å−3
μ0M1.510 T
PAW-sphere total105.015 μB cell−1
Interstitial remainder-2.902 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-1.773 μB
Transition-metal sublattice106.788 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 6 | -1.773 | -0.295 | -0.297 to -0.294 |
| Ti | 3 | -2.661 | -0.887 | -0.887 to -0.887 |
| Fe | 48 | 109.449 | 2.280 | 2.058 to 2.407 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | a | -0.025 | -0.032 | -0.237 | -0.294 |
| 2 | Sm | a | -0.025 | -0.032 | -0.237 | -0.294 |
| 3 | Sm | a | -0.024 | -0.033 | -0.241 | -0.297 |
| 4 | Sm | a | -0.024 | -0.033 | -0.241 | -0.297 |
| 5 | Sm | a | -0.024 | -0.033 | -0.241 | -0.297 |
| 6 | Sm | a | -0.025 | -0.032 | -0.237 | -0.294 |
| 7 | Ti | a | -0.038 | -0.071 | -0.778 | -0.887 |
| 8 | Ti | a | -0.038 | -0.071 | -0.778 | -0.887 |
| 9 | Ti | a | -0.038 | -0.071 | -0.778 | -0.887 |
| 10 | Fe | b | -0.005 | -0.038 | 2.100 | 2.058 |
| 11 | Fe | b | -0.005 | -0.038 | 2.100 | 2.058 |
| 12 | Fe | b | -0.005 | -0.038 | 2.100 | 2.058 |
| 13 | Fe | b | -0.005 | -0.038 | 2.100 | 2.058 |
| 14 | Fe | b | -0.005 | -0.038 | 2.100 | 2.058 |
| 15 | Fe | b | -0.005 | -0.038 | 2.100 | 2.058 |
| 16 | Fe | b | -0.005 | -0.038 | 2.100 | 2.058 |
| 17 | Fe | c | 0.000 | -0.037 | 2.444 | 2.407 |
| 18 | Fe | c | 0.000 | -0.037 | 2.444 | 2.407 |
| 19 | Fe | c | 0.000 | -0.037 | 2.444 | 2.407 |
| 20 | Fe | c | 0.000 | -0.037 | 2.444 | 2.407 |
| 21 | Fe | b | -0.005 | -0.038 | 2.100 | 2.058 |
| 22 | Fe | b | -0.005 | -0.038 | 2.100 | 2.058 |
| 23 | Fe | c | 0.000 | -0.037 | 2.444 | 2.407 |
| 24 | Fe | c | 0.000 | -0.037 | 2.444 | 2.407 |
| 25 | Fe | c | 0.000 | -0.037 | 2.444 | 2.407 |
| 26 | Fe | c | 0.000 | -0.037 | 2.444 | 2.407 |
| 27 | Fe | c | 0.000 | -0.037 | 2.444 | 2.407 |
| 28 | Fe | c | 0.000 | -0.037 | 2.444 | 2.407 |
| 29 | Fe | c | 0.000 | -0.037 | 2.444 | 2.407 |
| 30 | Fe | c | 0.000 | -0.037 | 2.444 | 2.407 |
| 31 | Fe | c | 0.000 | -0.037 | 2.444 | 2.407 |
| 32 | Fe | c | 0.000 | -0.037 | 2.444 | 2.407 |
| 33 | Fe | b | 0.003 | -0.033 | 2.277 | 2.247 |
| 34 | Fe | b | 0.003 | -0.033 | 2.277 | 2.247 |
| 35 | Fe | c | 0.000 | -0.037 | 2.444 | 2.407 |
| 36 | Fe | c | 0.000 | -0.037 | 2.444 | 2.407 |
| 37 | Fe | c | 0.000 | -0.037 | 2.444 | 2.407 |
| 38 | Fe | c | 0.000 | -0.037 | 2.444 | 2.407 |
| 39 | Fe | b | -0.003 | -0.030 | 2.296 | 2.264 |
| 40 | Fe | b | -0.003 | -0.030 | 2.296 | 2.264 |
| 41 | Fe | b | -0.003 | -0.030 | 2.296 | 2.264 |
| 42 | Fe | b | -0.003 | -0.030 | 2.296 | 2.264 |
| 43 | Fe | b | -0.003 | -0.030 | 2.296 | 2.264 |
| 44 | Fe | b | -0.003 | -0.030 | 2.296 | 2.264 |
| 45 | Fe | b | 0.003 | -0.033 | 2.277 | 2.247 |
| 46 | Fe | b | 0.003 | -0.033 | 2.277 | 2.247 |
| 47 | Fe | b | 0.003 | -0.033 | 2.277 | 2.247 |
| 48 | Fe | b | 0.003 | -0.033 | 2.277 | 2.247 |
| 49 | Fe | b | 0.003 | -0.033 | 2.277 | 2.247 |
| 50 | Fe | b | 0.003 | -0.033 | 2.277 | 2.247 |
| 51 | Fe | b | 0.003 | -0.033 | 2.277 | 2.247 |
| 52 | Fe | b | -0.003 | -0.030 | 2.296 | 2.264 |
| 53 | Fe | b | -0.003 | -0.030 | 2.296 | 2.264 |
| 54 | Fe | b | -0.003 | -0.030 | 2.296 | 2.264 |
| 55 | Fe | a | -0.001 | -0.051 | 2.387 | 2.334 |
| 56 | Fe | a | -0.001 | -0.051 | 2.387 | 2.334 |
| 57 | Fe | a | -0.001 | -0.051 | 2.387 | 2.334 |
Convex Hull: Sm-Fe-Ti
Energy above hull 0.019 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 MAGMOM6*5.0 3*0.6 48*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 = 6*5.0 3*0.6 48*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh3 × 3 × 2
Maximum reciprocal spacing0.28300 Å−1
View exact KPOINTS
pymatgen with grid density = 1211 / number of atoms 0 Gamma 3 3 2
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Sm | PAW_PBE Sm_3 07Sep2000 | 11.000 | 177.087 |
| Ti | PAW_PBE Ti_pv 07Sep2000 | 10.000 | 222.338 |
| Fe | PAW_PBE Fe_pv 06Sep2000 | 14.000 | 293.238 |