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Sm2Fe9Ti
Ternary
Overview
Magnetic flux density1.084T
Magnetization density0.093μB Å−3
Total spin moment49.476μB cell−1
MP-reference hull distance0.040eV atom−1
Cell volume532.050Å3
Number of atoms36atoms
Chemical system Sm-Fe-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe27Sm6Ti3
a, b, c5.049, 5.049, 24.100 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume532.050 Å3
Volume per atom14.779 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR3m (No. 160)
Crystal systemTrigonal
Point group3m
Hall symbolR 3 -2"
Pearson symbolhR12
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 | 3a | 3 | 3m |
| Fe3 | Fe | 9b | 9 | .m |
| Fe4 | Fe | 3a | 3 | 3m |
| Fe5 | Fe | 3a | 3 | 3m |
Prototype Relationship
Cell Magnetization
Total spin moment49.476 μB cell−1
Moment per atom1.374 μB atom−1
Magnetization density0.093 μB Å−3
μ0M1.084 T
PAW-sphere total52.233 μB cell−1
Interstitial remainder-2.757 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-1.758 μB
Transition-metal sublattice53.991 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 6 | -1.758 | -0.293 | -0.313 to -0.273 |
| Ti | 3 | -3.453 | -1.151 | -1.151 to -1.151 |
| Fe | 27 | 57.444 | 2.128 | 1.865 to 2.359 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | a | -0.027 | -0.036 | -0.250 | -0.313 |
| 2 | Sm | a | -0.025 | -0.032 | -0.217 | -0.273 |
| 3 | Sm | a | -0.025 | -0.032 | -0.217 | -0.273 |
| 4 | Sm | a | -0.025 | -0.032 | -0.217 | -0.273 |
| 5 | Sm | a | -0.027 | -0.036 | -0.250 | -0.313 |
| 6 | Sm | a | -0.027 | -0.036 | -0.250 | -0.313 |
| 7 | Ti | a | -0.036 | -0.077 | -1.038 | -1.151 |
| 8 | Ti | a | -0.036 | -0.077 | -1.038 | -1.151 |
| 9 | Ti | a | -0.036 | -0.077 | -1.038 | -1.151 |
| 10 | Fe | b | 0.004 | -0.030 | 2.116 | 2.091 |
| 11 | Fe | a | 0.006 | -0.029 | 1.887 | 1.865 |
| 12 | Fe | a | 0.006 | -0.029 | 1.887 | 1.865 |
| 13 | Fe | a | 0.006 | -0.029 | 1.887 | 1.865 |
| 14 | Fe | b | 0.004 | -0.030 | 2.116 | 2.091 |
| 15 | Fe | b | 0.004 | -0.030 | 2.116 | 2.091 |
| 16 | Fe | b | 0.004 | -0.030 | 2.116 | 2.091 |
| 17 | Fe | b | 0.006 | -0.031 | 2.124 | 2.099 |
| 18 | Fe | b | 0.004 | -0.030 | 2.116 | 2.091 |
| 19 | Fe | b | 0.004 | -0.030 | 2.116 | 2.091 |
| 20 | Fe | b | 0.004 | -0.030 | 2.116 | 2.091 |
| 21 | Fe | b | 0.004 | -0.030 | 2.116 | 2.091 |
| 22 | Fe | b | 0.004 | -0.030 | 2.116 | 2.091 |
| 23 | Fe | b | 0.006 | -0.031 | 2.124 | 2.099 |
| 24 | Fe | b | 0.006 | -0.031 | 2.124 | 2.099 |
| 25 | Fe | b | 0.006 | -0.031 | 2.124 | 2.099 |
| 26 | Fe | b | 0.006 | -0.031 | 2.124 | 2.099 |
| 27 | Fe | b | 0.006 | -0.031 | 2.124 | 2.099 |
| 28 | Fe | b | 0.006 | -0.031 | 2.124 | 2.099 |
| 29 | Fe | b | 0.006 | -0.031 | 2.124 | 2.099 |
| 30 | Fe | b | 0.006 | -0.031 | 2.124 | 2.099 |
| 31 | Fe | a | 0.008 | -0.039 | 2.384 | 2.354 |
| 32 | Fe | a | 0.008 | -0.039 | 2.384 | 2.354 |
| 33 | Fe | a | 0.009 | -0.042 | 2.392 | 2.359 |
| 34 | Fe | a | 0.008 | -0.039 | 2.384 | 2.354 |
| 35 | Fe | a | 0.009 | -0.042 | 2.392 | 2.359 |
| 36 | Fe | a | 0.009 | -0.042 | 2.392 | 2.359 |
Convex Hull: Sm-Fe-Ti
Energy above hull 0.040 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 27*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 27*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 spacing0.28740 Å−1
View exact KPOINTS
pymatgen with grid density = 1074 / 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 |
| Ti | PAW_PBE Ti_pv 07Sep2000 | 10.000 | 222.338 |
| Fe | PAW_PBE Fe_pv 06Sep2000 | 14.000 | 293.238 |