Drag to rotate; scroll to zoom. Supercell selection affects only the viewer.
Y4Fe13
Binary
Overview
Magnetic flux density1.068T
Magnetization density0.092μB Å−3
Total spin moment72.547μB cell−1
MP-reference hull distance0.096eV atom−1
Cell volume791.660Å3
Number of atoms51atoms
Chemical system Y-Fe
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe39Y12
a, b, c5.097, 5.097, 35.181 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume791.660 Å3
Volume per atom15.523 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR3m (No. 160)
Crystal systemTrigonal
Point group3m
Hall symbolR 3 -2"
Pearson symbolhR17
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 3a | 3 | 3m |
| Y2 | Y | 3a | 3 | 3m |
| Y3 | Y | 3a | 3 | 3m |
| Y4 | Y | 3a | 3 | 3m |
| Fe1 | Fe | 9b | 9 | .m |
| Fe2 | Fe | 9b | 9 | .m |
| Fe3 | Fe | 3a | 3 | 3m |
| Fe4 | Fe | 3a | 3 | 3m |
| Fe5 | Fe | 9b | 9 | .m |
| Fe6 | Fe | 3a | 3 | 3m |
| Fe7 | Fe | 3a | 3 | 3m |
Prototype Relationship
Cell Magnetization
Total spin moment72.547 μB cell−1
Moment per atom1.422 μB atom−1
Magnetization density0.092 μB Å−3
μ0M1.068 T
PAW-sphere total76.050 μB cell−1
Interstitial remainder-3.503 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-4.179 μB
Transition-metal sublattice80.229 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 12 | -4.179 | -0.348 | -0.405 to -0.290 |
| Fe | 39 | 80.229 | 2.057 | 1.458 to 2.321 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.027 | -0.073 | -0.292 | -0.393 |
| 2 | Y | a | -0.023 | -0.066 | -0.201 | -0.290 |
| 3 | Y | a | -0.023 | -0.066 | -0.201 | -0.290 |
| 4 | Y | a | -0.023 | -0.066 | -0.201 | -0.290 |
| 5 | Y | a | -0.033 | -0.080 | -0.293 | -0.405 |
| 6 | Y | a | -0.025 | -0.070 | -0.210 | -0.305 |
| 7 | Y | a | -0.025 | -0.070 | -0.210 | -0.305 |
| 8 | Y | a | -0.025 | -0.070 | -0.210 | -0.305 |
| 9 | Y | a | -0.027 | -0.073 | -0.292 | -0.393 |
| 10 | Y | a | -0.033 | -0.080 | -0.293 | -0.405 |
| 11 | Y | a | -0.033 | -0.080 | -0.293 | -0.405 |
| 12 | Y | a | -0.027 | -0.073 | -0.292 | -0.393 |
| 13 | Fe | b | 0.007 | -0.022 | 2.134 | 2.119 |
| 14 | Fe | b | 0.007 | -0.022 | 2.134 | 2.119 |
| 15 | Fe | b | 0.007 | -0.022 | 2.134 | 2.119 |
| 16 | Fe | b | 0.007 | -0.022 | 2.134 | 2.119 |
| 17 | Fe | b | 0.009 | -0.024 | 2.096 | 2.081 |
| 18 | Fe | b | 0.009 | -0.024 | 2.096 | 2.081 |
| 19 | Fe | b | 0.009 | -0.024 | 2.096 | 2.081 |
| 20 | Fe | b | 0.009 | -0.024 | 2.096 | 2.081 |
| 21 | Fe | b | 0.009 | -0.024 | 2.096 | 2.081 |
| 22 | Fe | b | 0.009 | -0.024 | 2.096 | 2.081 |
| 23 | Fe | b | 0.009 | -0.024 | 2.096 | 2.081 |
| 24 | Fe | b | 0.007 | -0.022 | 2.134 | 2.119 |
| 25 | Fe | b | 0.007 | -0.022 | 2.134 | 2.119 |
| 26 | Fe | b | 0.007 | -0.022 | 2.134 | 2.119 |
| 27 | Fe | b | 0.007 | -0.022 | 2.134 | 2.119 |
| 28 | Fe | b | 0.007 | -0.022 | 2.134 | 2.119 |
| 29 | Fe | b | 0.009 | -0.024 | 2.096 | 2.081 |
| 30 | Fe | b | 0.009 | -0.024 | 2.096 | 2.081 |
| 31 | Fe | a | 0.007 | -0.040 | 2.019 | 1.985 |
| 32 | Fe | a | 0.007 | -0.040 | 2.019 | 1.985 |
| 33 | Fe | a | 0.001 | -0.032 | 2.353 | 2.321 |
| 34 | Fe | a | 0.001 | -0.032 | 2.353 | 2.321 |
| 35 | Fe | b | 0.004 | -0.034 | 2.107 | 2.076 |
| 36 | Fe | b | 0.004 | -0.034 | 2.107 | 2.076 |
| 37 | Fe | b | 0.004 | -0.034 | 2.107 | 2.076 |
| 38 | Fe | b | 0.004 | -0.034 | 2.107 | 2.076 |
| 39 | Fe | b | 0.004 | -0.034 | 2.107 | 2.076 |
| 40 | Fe | b | 0.004 | -0.034 | 2.107 | 2.076 |
| 41 | Fe | b | 0.004 | -0.034 | 2.107 | 2.076 |
| 42 | Fe | b | 0.004 | -0.034 | 2.107 | 2.076 |
| 43 | Fe | b | 0.004 | -0.034 | 2.107 | 2.076 |
| 44 | Fe | a | 0.007 | -0.040 | 2.019 | 1.985 |
| 45 | Fe | a | 0.009 | -0.035 | 2.177 | 2.151 |
| 46 | Fe | a | 0.009 | -0.035 | 2.177 | 2.151 |
| 47 | Fe | a | 0.009 | -0.035 | 2.177 | 2.151 |
| 48 | Fe | a | -0.005 | -0.041 | 1.504 | 1.458 |
| 49 | Fe | a | 0.001 | -0.032 | 2.353 | 2.321 |
| 50 | Fe | a | -0.005 | -0.041 | 1.504 | 1.458 |
| 51 | Fe | a | -0.005 | -0.041 | 1.504 | 1.458 |
Convex Hull: Y-Fe
Energy above hull 0.096 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 MAGMOM12*0.6 39*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 = 12*0.6 39*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 1
Maximum reciprocal spacing0.28466 Å−1
View exact KPOINTS
pymatgen with grid density = 993 / number of atoms 0 Gamma 5 5 1
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 |