Drag to rotate; scroll to zoom. Supercell selection affects only the viewer.
Sm2Fe9Cu
Ternary
Overview
Magnetic flux density1.324T
Magnetization density0.114μB Å−3
Total spin moment20.467μB cell−1
MP-reference hull distance0.064eV atom−1
Cell volume180.120Å3
Number of atoms12atoms
Chemical system Sm-Fe-Cu
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCuFe9Sm2
a, b, c5.071, 5.071, 8.089 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume180.120 Å3
Volume per atom15.010 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP12
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 1c | 1 | -6m2 |
| Sm2 | Sm | 1d | 1 | -6m2 |
| Fe1 | Fe | 6n | 6 | .m. |
| Fe2 | Fe | 1f | 1 | -6m2 |
| Fe3 | Fe | 1e | 1 | -6m2 |
| Fe4 | Fe | 1a | 1 | -6m2 |
| Cu1 | Cu | 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 moment20.467 μB cell−1
Moment per atom1.706 μB atom−1
Magnetization density0.114 μB Å−3
μ0M1.324 T
PAW-sphere total21.144 μB cell−1
Interstitial remainder-0.677 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.566 μB
Transition-metal sublattice21.710 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 2 | -0.566 | -0.283 | -0.284 to -0.282 |
| Fe | 9 | 21.577 | 2.397 | 2.377 to 2.404 |
| Cu | 1 | 0.133 | 0.133 | 0.133 to 0.133 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | c | -0.025 | -0.032 | -0.225 | -0.282 |
| 2 | Sm | d | -0.024 | -0.029 | -0.230 | -0.284 |
| 3 | Fe | n | 0.005 | -0.024 | 2.423 | 2.404 |
| 4 | Fe | n | 0.005 | -0.024 | 2.423 | 2.404 |
| 5 | Fe | n | 0.005 | -0.024 | 2.423 | 2.404 |
| 6 | Fe | n | 0.005 | -0.024 | 2.423 | 2.404 |
| 7 | Fe | n | 0.005 | -0.024 | 2.423 | 2.404 |
| 8 | Fe | n | 0.005 | -0.024 | 2.423 | 2.404 |
| 9 | Fe | f | 0.005 | -0.018 | 2.402 | 2.389 |
| 10 | Fe | e | 0.004 | -0.041 | 2.424 | 2.387 |
| 11 | Fe | a | 0.007 | -0.039 | 2.409 | 2.377 |
| 12 | Cu | b | -0.013 | -0.045 | 0.191 | 0.133 |
Convex Hull: Sm-Fe-Cu
Energy above hull 0.064 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 MAGMOM11*5.0 1*0.6
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 = 11*5.0 1*0.6 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 3
Maximum reciprocal spacing0.28617 Å−1
View exact KPOINTS
pymatgen with grid density = 1034 / number of atoms 0 Gamma 5 5 3
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 |
| Cu | PAW_PBE Cu_pv 06Sep2000 | 17.000 | 368.605 |