Drag to rotate; scroll to zoom. Supercell selection affects only the viewer.
SmFe12
Binary
Featured
Overview
Magnetic flux density1.837T
Magnetization density0.158μB Å−3
Total spin moment53.708μB cell−1
MP-reference hull distance0.027eV atom−1
Cell volume340.880Å3
Number of atoms26atoms
Chemical system Sm-Fe
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe24Sm2
a, b, c8.523, 8.523, 4.693 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume340.880 Å3
Volume per atom13.111 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupI4/mmm (No. 139)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-I 4 2
Pearson symboltI26
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 2b | 2 | 4/mmm |
| Fe1 | Fe | 8j | 8 | m2m. |
| Fe2 | Fe | 8f | 8 | ..2/m |
| Fe3 | Fe | 8i | 8 | m2m. |
Prototype Relationship
Parent space groupI4/mmm (No. 139)
AFLOW ANRL labelA12B_tI26_139_fij_a-001
Cell Magnetization
Total spin moment53.708 μB cell−1
Moment per atom2.066 μB atom−1
Magnetization density0.158 μB Å−3
μ0M1.837 T
PAW-sphere total54.804 μB cell−1
Interstitial remainder-1.096 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.556 μB
Transition-metal sublattice55.360 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 2 | -0.556 | -0.278 | -0.278 to -0.278 |
| Fe | 24 | 55.360 | 2.307 | 1.905 to 2.589 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | b | -0.023 | -0.031 | -0.224 | -0.278 |
| 2 | Sm | b | -0.023 | -0.031 | -0.224 | -0.278 |
| 3 | Fe | j | -0.007 | -0.043 | 2.639 | 2.589 |
| 4 | Fe | j | -0.007 | -0.043 | 2.639 | 2.589 |
| 5 | Fe | j | -0.007 | -0.043 | 2.639 | 2.589 |
| 6 | Fe | j | -0.007 | -0.043 | 2.639 | 2.589 |
| 7 | Fe | j | -0.007 | -0.043 | 2.639 | 2.589 |
| 8 | Fe | j | -0.007 | -0.043 | 2.639 | 2.589 |
| 9 | Fe | j | -0.007 | -0.043 | 2.639 | 2.589 |
| 10 | Fe | j | -0.007 | -0.043 | 2.639 | 2.589 |
| 11 | Fe | f | -0.010 | -0.051 | 1.966 | 1.905 |
| 12 | Fe | f | -0.010 | -0.051 | 1.966 | 1.905 |
| 13 | Fe | f | -0.010 | -0.051 | 1.966 | 1.905 |
| 14 | Fe | f | -0.010 | -0.051 | 1.966 | 1.905 |
| 15 | Fe | f | -0.010 | -0.051 | 1.966 | 1.905 |
| 16 | Fe | f | -0.010 | -0.051 | 1.966 | 1.905 |
| 17 | Fe | f | -0.010 | -0.051 | 1.966 | 1.905 |
| 18 | Fe | f | -0.010 | -0.051 | 1.966 | 1.905 |
| 19 | Fe | i | -0.002 | -0.041 | 2.469 | 2.426 |
| 20 | Fe | i | -0.002 | -0.041 | 2.469 | 2.426 |
| 21 | Fe | i | -0.002 | -0.041 | 2.469 | 2.426 |
| 22 | Fe | i | -0.002 | -0.041 | 2.469 | 2.426 |
| 23 | Fe | i | -0.002 | -0.041 | 2.469 | 2.426 |
| 24 | Fe | i | -0.002 | -0.041 | 2.469 | 2.426 |
| 25 | Fe | i | -0.002 | -0.041 | 2.469 | 2.426 |
| 26 | Fe | i | -0.002 | -0.041 | 2.469 | 2.426 |
Convex Hull: Sm-Fe
Energy above hull 0.027 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 MAGMOM26*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 = 26*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh2 × 2 × 5
Maximum reciprocal spacing0.36861 Å−1
View exact KPOINTS
pymatgen with grid density = 1233 / number of atoms 0 Gamma 2 2 5
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 |