Drag to rotate; scroll to zoom. Supercell selection affects only the viewer.
Y2Fe17
Binary
Featured
Overview
Magnetic flux density1.794T
Magnetization density0.154μB Å−3
Total spin moment119.684μB cell−1
MP-reference hull distance0.023eV atom−1
Cell volume777.770Å3
Number of atoms57atoms
Chemical system Y-Fe
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe51Y6
a, b, c8.522, 8.522, 12.367 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume777.770 Å3
Volume per atom13.645 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR-3m (No. 166)
Crystal systemTrigonal
Point group-3m
Hall symbol-R 3 2"
Pearson symbolhR19
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 6c | 6 | 3m |
| Fe1 | Fe | 18h | 18 | .m |
| Fe2 | Fe | 18f | 18 | .2 |
| Fe3 | Fe | 9d | 9 | .2/m |
| Fe4 | Fe | 6c | 6 | 3m |
Prototype Relationship
Parent prototypeTh2Zn17-type (A17B2)
Parent space groupR-3m (No. 166)
AFLOW ANRL labelA17B2_hR19_166_cegh_c-001
Cell Magnetization
Total spin moment119.684 μB cell−1
Moment per atom2.100 μB atom−1
Magnetization density0.154 μB Å−3
μ0M1.794 T
PAW-sphere total122.028 μB cell−1
Interstitial remainder-2.344 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-1.866 μB
Transition-metal sublattice123.894 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 6 | -1.866 | -0.311 | -0.311 to -0.311 |
| Fe | 51 | 123.894 | 2.429 | 2.208 to 2.658 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | c | -0.022 | -0.068 | -0.220 | -0.311 |
| 2 | Y | c | -0.022 | -0.068 | -0.220 | -0.311 |
| 3 | Y | c | -0.022 | -0.068 | -0.220 | -0.311 |
| 4 | Y | c | -0.022 | -0.068 | -0.220 | -0.311 |
| 5 | Y | c | -0.022 | -0.068 | -0.220 | -0.311 |
| 6 | Y | c | -0.022 | -0.068 | -0.220 | -0.311 |
| 7 | Fe | h | -0.000 | -0.030 | 2.449 | 2.419 |
| 8 | Fe | h | -0.000 | -0.030 | 2.449 | 2.419 |
| 9 | Fe | h | -0.000 | -0.030 | 2.449 | 2.419 |
| 10 | Fe | h | -0.000 | -0.030 | 2.449 | 2.419 |
| 11 | Fe | h | -0.000 | -0.030 | 2.449 | 2.419 |
| 12 | Fe | h | -0.000 | -0.030 | 2.449 | 2.419 |
| 13 | Fe | h | -0.000 | -0.030 | 2.449 | 2.419 |
| 14 | Fe | h | -0.000 | -0.030 | 2.449 | 2.419 |
| 15 | Fe | h | -0.000 | -0.030 | 2.449 | 2.419 |
| 16 | Fe | h | -0.000 | -0.030 | 2.449 | 2.419 |
| 17 | Fe | h | -0.000 | -0.030 | 2.449 | 2.419 |
| 18 | Fe | h | -0.000 | -0.030 | 2.449 | 2.419 |
| 19 | Fe | h | -0.000 | -0.030 | 2.449 | 2.419 |
| 20 | Fe | h | -0.000 | -0.030 | 2.449 | 2.419 |
| 21 | Fe | h | -0.000 | -0.030 | 2.449 | 2.419 |
| 22 | Fe | h | -0.000 | -0.030 | 2.449 | 2.419 |
| 23 | Fe | f | -0.003 | -0.040 | 2.517 | 2.474 |
| 24 | Fe | f | -0.003 | -0.040 | 2.517 | 2.474 |
| 25 | Fe | f | -0.003 | -0.040 | 2.517 | 2.474 |
| 26 | Fe | f | -0.003 | -0.040 | 2.517 | 2.474 |
| 27 | Fe | f | -0.003 | -0.040 | 2.517 | 2.474 |
| 28 | Fe | f | -0.003 | -0.040 | 2.517 | 2.474 |
| 29 | Fe | h | -0.000 | -0.030 | 2.449 | 2.419 |
| 30 | Fe | h | -0.000 | -0.030 | 2.449 | 2.419 |
| 31 | Fe | f | -0.003 | -0.040 | 2.517 | 2.474 |
| 32 | Fe | f | -0.003 | -0.040 | 2.517 | 2.474 |
| 33 | Fe | f | -0.003 | -0.040 | 2.517 | 2.474 |
| 34 | Fe | f | -0.003 | -0.040 | 2.517 | 2.474 |
| 35 | Fe | f | -0.003 | -0.040 | 2.517 | 2.474 |
| 36 | Fe | f | -0.003 | -0.040 | 2.517 | 2.474 |
| 37 | Fe | f | -0.003 | -0.040 | 2.517 | 2.474 |
| 38 | Fe | f | -0.003 | -0.040 | 2.517 | 2.474 |
| 39 | Fe | d | -0.008 | -0.043 | 2.259 | 2.208 |
| 40 | Fe | d | -0.008 | -0.043 | 2.259 | 2.208 |
| 41 | Fe | d | -0.008 | -0.043 | 2.259 | 2.208 |
| 42 | Fe | c | -0.003 | -0.042 | 2.702 | 2.658 |
| 43 | Fe | c | -0.003 | -0.042 | 2.702 | 2.658 |
| 44 | Fe | c | -0.003 | -0.042 | 2.702 | 2.658 |
| 45 | Fe | f | -0.003 | -0.040 | 2.517 | 2.474 |
| 46 | Fe | f | -0.003 | -0.040 | 2.517 | 2.474 |
| 47 | Fe | f | -0.003 | -0.040 | 2.517 | 2.474 |
| 48 | Fe | f | -0.003 | -0.040 | 2.517 | 2.474 |
| 49 | Fe | d | -0.008 | -0.043 | 2.259 | 2.208 |
| 50 | Fe | d | -0.008 | -0.043 | 2.259 | 2.208 |
| 51 | Fe | d | -0.008 | -0.043 | 2.259 | 2.208 |
| 52 | Fe | d | -0.008 | -0.043 | 2.259 | 2.208 |
| 53 | Fe | d | -0.008 | -0.043 | 2.259 | 2.208 |
| 54 | Fe | d | -0.008 | -0.043 | 2.259 | 2.208 |
| 55 | Fe | c | -0.003 | -0.042 | 2.702 | 2.658 |
| 56 | Fe | c | -0.003 | -0.042 | 2.702 | 2.658 |
| 57 | Fe | c | -0.003 | -0.042 | 2.702 | 2.658 |
Convex Hull: Y-Fe
Energy above hull 0.023 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 MAGMOM6*0.6 51*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 = 4 LORBIT = 11 LREAL = Auto LWAVE = False MAGMOM = 6*0.6 51*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh3 × 3 × 2
Maximum reciprocal spacing0.28379 Å−1
View exact KPOINTS
pymatgen with grid density = 1224 / number of atoms 0 Gamma 3 3 2
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Y | PAW_PBE Y_sv 06Sep2000 | 11.000 | 211.641 |
| Fe | PAW_PBE Fe_pv 06Sep2000 | 14.000 | 293.238 |