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SmFe9Ti2
Ternary
Featured
Overview
Magnetic flux density1.074T
Magnetization density0.092μB Å−3
Total spin moment45.276μB cell−1
MP-reference hull distance0.002eV atom−1
Cell volume491.290Å3
Number of atoms36atoms
Chemical system Sm-Fe-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe27Sm3Ti6
a, b, c4.912, 4.912, 23.508 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume491.290 Å3
Volume per atom13.647 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR-3m (No. 166)
Crystal systemTrigonal
Point group-3m
Hall symbol-R 3 2"
Pearson symbolhR12
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 3a | 3 | -3m |
| Ti1 | Ti | 6c | 6 | 3m |
| Fe1 | Fe | 18h | 18 | .m |
| Fe2 | Fe | 6c | 6 | 3m |
| Fe3 | Fe | 3b | 3 | -3m |
Prototype Relationship
Parent space groupR-3m (No. 166)
AFLOW ANRL labelAB2C9_hR12_166_a_c_bch-001
Cell Magnetization
Total spin moment45.276 μB cell−1
Moment per atom1.258 μB atom−1
Magnetization density0.092 μB Å−3
μ0M1.074 T
PAW-sphere total47.613 μB cell−1
Interstitial remainder-2.337 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.678 μB
Transition-metal sublattice48.291 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 3 | -0.678 | -0.226 | -0.226 to -0.226 |
| Ti | 6 | -4.968 | -0.828 | -0.828 to -0.828 |
| Fe | 27 | 53.259 | 1.973 | 1.643 to 2.259 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | a | -0.022 | -0.028 | -0.175 | -0.226 |
| 2 | Sm | a | -0.022 | -0.028 | -0.175 | -0.226 |
| 3 | Sm | a | -0.022 | -0.028 | -0.175 | -0.226 |
| 4 | Ti | c | -0.028 | -0.065 | -0.735 | -0.828 |
| 5 | Ti | c | -0.028 | -0.065 | -0.735 | -0.828 |
| 6 | Ti | c | -0.028 | -0.065 | -0.735 | -0.828 |
| 7 | Ti | c | -0.028 | -0.065 | -0.735 | -0.828 |
| 8 | Ti | c | -0.028 | -0.065 | -0.735 | -0.828 |
| 9 | Ti | c | -0.028 | -0.065 | -0.735 | -0.828 |
| 10 | Fe | h | 0.006 | -0.029 | 1.954 | 1.932 |
| 11 | Fe | h | 0.006 | -0.029 | 1.954 | 1.932 |
| 12 | Fe | h | 0.006 | -0.029 | 1.954 | 1.932 |
| 13 | Fe | h | 0.006 | -0.029 | 1.954 | 1.932 |
| 14 | Fe | h | 0.006 | -0.029 | 1.954 | 1.932 |
| 15 | Fe | h | 0.006 | -0.029 | 1.954 | 1.932 |
| 16 | Fe | h | 0.006 | -0.029 | 1.954 | 1.932 |
| 17 | Fe | h | 0.006 | -0.029 | 1.954 | 1.932 |
| 18 | Fe | h | 0.006 | -0.029 | 1.954 | 1.932 |
| 19 | Fe | h | 0.006 | -0.029 | 1.954 | 1.932 |
| 20 | Fe | h | 0.006 | -0.029 | 1.954 | 1.932 |
| 21 | Fe | h | 0.006 | -0.029 | 1.954 | 1.932 |
| 22 | Fe | h | 0.006 | -0.029 | 1.954 | 1.932 |
| 23 | Fe | h | 0.006 | -0.029 | 1.954 | 1.932 |
| 24 | Fe | h | 0.006 | -0.029 | 1.954 | 1.932 |
| 25 | Fe | h | 0.006 | -0.029 | 1.954 | 1.932 |
| 26 | Fe | h | 0.006 | -0.029 | 1.954 | 1.932 |
| 27 | Fe | h | 0.006 | -0.029 | 1.954 | 1.932 |
| 28 | Fe | c | 0.009 | -0.041 | 2.292 | 2.259 |
| 29 | Fe | c | 0.009 | -0.041 | 2.292 | 2.259 |
| 30 | Fe | c | 0.009 | -0.041 | 2.292 | 2.259 |
| 31 | Fe | c | 0.009 | -0.041 | 2.292 | 2.259 |
| 32 | Fe | c | 0.009 | -0.041 | 2.292 | 2.259 |
| 33 | Fe | b | 0.006 | -0.018 | 1.656 | 1.643 |
| 34 | Fe | b | 0.006 | -0.018 | 1.656 | 1.643 |
| 35 | Fe | c | 0.009 | -0.041 | 2.292 | 2.259 |
| 36 | Fe | b | 0.006 | -0.018 | 1.656 | 1.643 |
Convex Hull: Sm-Fe-Ti
Energy above hull 0.002 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 MAGMOM3*5.0 6*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 = 3*5.0 6*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 spacing0.29538 Å−1
View exact KPOINTS
pymatgen with grid density = 1182 / 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 |