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SmFe14Ti2
Ternary
Overview
Magnetic flux density1.245T
Magnetization density0.107μB Å−3
Total spin moment47.020μB cell−1
MP-reference hull distance0.050eV atom−1
Cell volume440.110Å3
Number of atoms34atoms
Chemical system Sm-Fe-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe28Sm2Ti4
a, b, c4.037, 4.037, 27.002 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume440.110 Å3
Volume per atom12.944 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupI-4m2 (No. 119)
Crystal systemTetragonal
Point group-42m
Hall symbolI -4 -2
Pearson symboltI34
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 2c | 2 | -4m2 |
| Ti1 | Ti | 4e | 4 | 2mm. |
| Fe1 | Fe | 4f | 4 | 2mm. |
| Fe2 | Fe | 4f | 4 | 2mm. |
| Fe3 | Fe | 4e | 4 | 2mm. |
| Fe4 | Fe | 4e | 4 | 2mm. |
| Fe5 | Fe | 4f | 4 | 2mm. |
| Fe6 | Fe | 4e | 4 | 2mm. |
| Fe7 | Fe | 4f | 4 | 2mm. |
Prototype Relationship
Cell Magnetization
Total spin moment47.020 μB cell−1
Moment per atom1.383 μB atom−1
Magnetization density0.107 μB Å−3
μ0M1.245 T
PAW-sphere total48.144 μB cell−1
Interstitial remainder-1.124 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.220 μB
Transition-metal sublattice48.364 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 2 | -0.220 | -0.110 | -0.110 to -0.110 |
| Ti | 4 | -2.992 | -0.748 | -0.749 to -0.747 |
| Fe | 28 | 51.356 | 1.834 | 0.271 to 2.271 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | c | -0.013 | -0.008 | -0.090 | -0.110 |
| 2 | Sm | c | -0.013 | -0.008 | -0.090 | -0.110 |
| 3 | Ti | e | -0.026 | -0.067 | -0.655 | -0.749 |
| 4 | Ti | e | -0.026 | -0.067 | -0.655 | -0.749 |
| 5 | Ti | e | -0.026 | -0.067 | -0.654 | -0.747 |
| 6 | Ti | e | -0.026 | -0.067 | -0.654 | -0.747 |
| 7 | Fe | f | 0.000 | -0.049 | 1.681 | 1.632 |
| 8 | Fe | f | 0.000 | -0.049 | 1.681 | 1.632 |
| 9 | Fe | f | -0.017 | -0.034 | 0.324 | 0.274 |
| 10 | Fe | f | -0.017 | -0.034 | 0.324 | 0.274 |
| 11 | Fe | e | 0.007 | -0.021 | 2.262 | 2.249 |
| 12 | Fe | e | 0.007 | -0.021 | 2.262 | 2.249 |
| 13 | Fe | e | 0.006 | -0.029 | 2.291 | 2.268 |
| 14 | Fe | e | 0.006 | -0.029 | 2.291 | 2.268 |
| 15 | Fe | f | -0.003 | -0.039 | 2.195 | 2.153 |
| 16 | Fe | f | -0.003 | -0.039 | 2.195 | 2.153 |
| 17 | Fe | f | -0.003 | -0.039 | 2.200 | 2.158 |
| 18 | Fe | f | -0.003 | -0.039 | 2.200 | 2.158 |
| 19 | Fe | e | 0.007 | -0.016 | 2.240 | 2.231 |
| 20 | Fe | e | 0.007 | -0.016 | 2.240 | 2.231 |
| 21 | Fe | e | 0.006 | -0.029 | 2.294 | 2.271 |
| 22 | Fe | e | 0.006 | -0.029 | 2.294 | 2.271 |
| 23 | Fe | e | 0.007 | -0.021 | 2.267 | 2.253 |
| 24 | Fe | e | 0.007 | -0.021 | 2.267 | 2.253 |
| 25 | Fe | e | 0.007 | -0.016 | 2.236 | 2.226 |
| 26 | Fe | e | 0.007 | -0.016 | 2.236 | 2.226 |
| 27 | Fe | f | -0.017 | -0.034 | 0.322 | 0.271 |
| 28 | Fe | f | -0.017 | -0.034 | 0.322 | 0.271 |
| 29 | Fe | f | 0.001 | -0.040 | 2.066 | 2.027 |
| 30 | Fe | f | 0.001 | -0.040 | 2.066 | 2.027 |
| 31 | Fe | f | 0.000 | -0.049 | 1.680 | 1.632 |
| 32 | Fe | f | 0.000 | -0.049 | 1.680 | 1.632 |
| 33 | Fe | f | 0.001 | -0.040 | 2.072 | 2.033 |
| 34 | Fe | f | 0.001 | -0.040 | 2.072 | 2.033 |
Convex Hull: Sm-Fe-Ti
Energy above hull 0.050 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 MAGMOM2*5.0 4*0.6 28*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 = 2*5.0 4*0.6 28*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh6 × 6 × 1
Maximum reciprocal spacing0.25939 Å−1
View exact KPOINTS
pymatgen with grid density = 1203 / number of atoms 0 Gamma 6 6 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 |