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SmFe5
Binary
Overview
Magnetic flux density1.303T
Magnetization density0.112μB Å−3
Total spin moment9.775μB cell−1
MP-reference hull distance0.015eV atom−1
Cell volume87.430Å3
Number of atoms6atoms
Chemical system Sm-Fe
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe5Sm
a, b, c5.071, 5.071, 3.926 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume87.430 Å3
Volume per atom14.572 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP6/mmm (No. 191)
Crystal systemHexagonal
Point group6/mmm
Hall symbol-P 6 2
Pearson symbolhP6
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 1a | 1 | 6/mmm |
| Fe1 | Fe | 2c | 2 | -6m2 |
| Fe2 | Fe | 3g | 3 | mmm |
Prototype Relationship
Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001
Cell Magnetization
Total spin moment9.775 μB cell−1
Moment per atom1.629 μB atom−1
Magnetization density0.112 μB Å−3
μ0M1.303 T
PAW-sphere total10.084 μB cell−1
Interstitial remainder-0.309 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.252 μB
Transition-metal sublattice10.336 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 1 | -0.252 | -0.252 | -0.252 to -0.252 |
| Fe | 5 | 10.336 | 2.067 | 2.052 to 2.090 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | a | -0.026 | -0.032 | -0.195 | -0.252 |
| 2 | Fe | c | 0.007 | -0.038 | 2.121 | 2.090 |
| 3 | Fe | c | 0.007 | -0.038 | 2.121 | 2.090 |
| 4 | Fe | g | 0.001 | -0.033 | 2.084 | 2.052 |
| 5 | Fe | g | 0.001 | -0.033 | 2.084 | 2.052 |
| 6 | Fe | g | 0.001 | -0.033 | 2.084 | 2.052 |
Convex Hull: Sm-Fe
Energy above hull 0.015 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
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 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 6
Maximum reciprocal spacing0.28617 Å−1
View exact KPOINTS
pymatgen with grid density = 1098 / number of atoms 0 Gamma 5 5 6
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Sm | PAW_PBE Sm_3 07Sep2000 | 11.000 | 177.087 |
| Fe | PAW_PBE Fe_pv 06Sep2000 | 14.000 | 293.238 |