MMI Data HubUNC Charlotte
Home / Magnets / SmFe5 (MAG-000019)

SmFe5

Binary
Back to Explorer Download CIF

Crystal Structure

Drag to rotate; scroll to zoom. Supercell selection affects only the viewer.

Overview

Magnetic flux density1.437T
Magnetization density0.123μB Å−3
Total spin moment64.850μB cell−1
MP-reference hull distance0.076eV atom−1
Cell volume525.860Å3
Number of atoms36atoms
Chemical system Sm-Fe Calculation Converged

Final Relaxed Cell

Calculated-cell formulaFe30Sm6
a, b, c5.044, 5.044, 23.863 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume525.860 Å3
Volume per atom14.607 Å3 atom−1
Formula units, Z6

Final Symmetry

Space groupR3m (No. 160)
Crystal systemTrigonal
Point group3m
Hall symbolR 3 -2"
Pearson symbolhR12

Occupied Wyckoff Sites

SiteElementWyckoff positionMultiplicitySite symmetry
Sm1Sm3a33m
Sm2Sm3a33m
Fe1Fe3a33m
Fe2Fe9b9.m
Fe3Fe3a33m
Fe4Fe9b9.m
Fe5Fe3a33m
Fe6Fe3a33m

Prototype Relationship

Cell Magnetization

Total spin moment64.850 μB cell−1
Moment per atom1.801 μB atom−1
Magnetization density0.123 μB Å−3
μ0M1.437 T
PAW-sphere total66.540 μB cell−1
Interstitial remainder-1.690 μB cell−1

Sublattice Magnetization

Rare-earth sublattice-1.650 μB
Transition-metal sublattice68.190 μB
RE–TM alignmentAntiparallel

Element-Resolved Moments

ElementAtomsPAW-sphere totalμBMean per atomμB atom−1RangeμB
Sm6-1.650-0.275-0.294 to -0.256
Fe3068.1902.2732.018 to 2.949

Site-Resolved PAW-Sphere Moments

SiteElementWyckoffsμBpμBdμBTotalμB
1Sma-0.027-0.028-0.201-0.256
2Sma-0.032-0.022-0.240-0.294
3Sma-0.032-0.022-0.240-0.294
4Sma-0.032-0.022-0.240-0.294
5Sma-0.027-0.028-0.201-0.256
6Sma-0.027-0.028-0.201-0.256
7Fea0.006-0.0322.3282.302
8Fea0.006-0.0322.3282.302
9Feb0.002-0.0282.2572.232
10Feb0.002-0.0282.2572.232
11Fea0.016-0.0352.9682.949
12Fea0.016-0.0352.9682.949
13Fea0.016-0.0352.9682.949
14Fea0.006-0.0322.3282.302
15Feb0.002-0.0282.2572.232
16Feb0.002-0.0282.2572.232
17Feb0.002-0.0302.1662.137
18Feb0.002-0.0282.2572.232
19Feb0.002-0.0282.2572.232
20Feb0.002-0.0282.2572.232
21Feb0.002-0.0282.2572.232
22Feb0.002-0.0282.2572.232
23Feb0.002-0.0302.1662.137
24Feb0.002-0.0302.1662.137
25Feb0.002-0.0302.1662.137
26Feb0.002-0.0302.1662.137
27Feb0.002-0.0302.1662.137
28Feb0.002-0.0302.1662.137
29Feb0.002-0.0302.1662.137
30Feb0.002-0.0302.1662.137
31Fea0.010-0.0392.3832.354
32Fea0.010-0.0392.3832.354
33Fea0.003-0.0302.0452.018
34Fea0.010-0.0392.3832.354
35Fea0.003-0.0302.0452.018
36Fea0.003-0.0302.0452.018

Convex Hull: Sm-Fe

Energy above hull 0.076 eV/atom Reference set loading Candidates on this hull loading
Open this tab to draw the convex hull.

Hover a point for its formation energy and distance to the hull; click another candidate to open it. Drag to zoom, double-click to reset.

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 MAGMOM36*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 = 36*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 spacing0.28765 Å−1
View exact KPOINTS
pymatgen with grid density = 1094 / number of atoms
0
Gamma
5 5 1

PAW Potentials

ElementVASP TITELZVALENMAXeV
SmPAW_PBE Sm_3 07Sep200011.000177.087
FePAW_PBE Fe_pv 06Sep200014.000293.238