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Sm3Fe14Ti
Ternary
Overview
Magnetic flux density1.133T
Magnetization density0.097μB Å−3
Total spin moment26.133μB cell−1
MP-reference hull distance0.058eV atom−1
Cell volume268.830Å3
Number of atoms18atoms
Chemical system Sm-Fe-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe14Sm3Ti
a, b, c5.125, 5.125, 11.820 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume268.830 Å3
Volume per atom14.935 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 2h | 2 | 3m. |
| Sm2 | Sm | 1d | 1 | -6m2 |
| Ti1 | Ti | 1f | 1 | -6m2 |
| Fe1 | Fe | 3j | 3 | mm2 |
| Fe2 | Fe | 6n | 6 | .m. |
| Fe3 | Fe | 2i | 2 | 3m. |
| Fe4 | Fe | 2g | 2 | 3m. |
| Fe5 | Fe | 1b | 1 | -6m2 |
Prototype Relationship
Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001
Cell Magnetization
Total spin moment26.133 μB cell−1
Moment per atom1.452 μB atom−1
Magnetization density0.097 μB Å−3
μ0M1.133 T
PAW-sphere total27.214 μB cell−1
Interstitial remainder-1.081 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.815 μB
Transition-metal sublattice28.029 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 3 | -0.815 | -0.272 | -0.309 to -0.253 |
| Ti | 1 | -0.894 | -0.894 | -0.894 to -0.894 |
| Fe | 14 | 28.923 | 2.066 | 1.943 to 2.223 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | h | -0.024 | -0.032 | -0.198 | -0.253 |
| 2 | Sm | h | -0.024 | -0.032 | -0.198 | -0.253 |
| 3 | Sm | d | -0.025 | -0.040 | -0.244 | -0.309 |
| 4 | Ti | f | -0.037 | -0.056 | -0.801 | -0.894 |
| 5 | Fe | j | 0.002 | -0.030 | 2.203 | 2.174 |
| 6 | Fe | j | 0.002 | -0.030 | 2.203 | 2.174 |
| 7 | Fe | j | 0.002 | -0.030 | 2.203 | 2.174 |
| 8 | Fe | n | 0.005 | -0.026 | 1.995 | 1.974 |
| 9 | Fe | i | 0.007 | -0.032 | 2.103 | 2.078 |
| 10 | Fe | n | 0.005 | -0.026 | 1.995 | 1.974 |
| 11 | Fe | n | 0.005 | -0.026 | 1.995 | 1.974 |
| 12 | Fe | n | 0.005 | -0.026 | 1.999 | 1.978 |
| 13 | Fe | n | 0.005 | -0.026 | 1.999 | 1.978 |
| 14 | Fe | n | 0.005 | -0.026 | 1.999 | 1.978 |
| 15 | Fe | i | 0.007 | -0.032 | 2.104 | 2.079 |
| 16 | Fe | g | 0.007 | -0.041 | 2.257 | 2.222 |
| 17 | Fe | g | 0.007 | -0.041 | 2.257 | 2.223 |
| 18 | Fe | b | 0.008 | -0.031 | 1.967 | 1.943 |
Convex Hull: Sm-Fe-Ti
Energy above hull 0.058 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 1*0.6 14*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 1*0.6 14*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 2
Maximum reciprocal spacing0.28315 Å−1
View exact KPOINTS
pymatgen with grid density = 1033 / number of atoms 0 Gamma 5 5 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 |