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Y3Fe14
Binary
Overview
Magnetic flux density1.278T
Magnetization density0.110μB Å−3
Total spin moment83.282μB cell−1
MP-reference hull distance0.099eV atom−1
Cell volume758.990Å3
Number of atoms51atoms
Chemical system Y-Fe
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe42Y9
a, b, c8.686, 8.686, 11.616 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume758.990 Å3
Volume per atom14.882 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR32 (No. 155)
Crystal systemTrigonal
Point group32
Hall symbolR 3 2"
Pearson symbolhR17
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 9d | 9 | .2 |
| Fe1 | Fe | 9e | 9 | .2 |
| Fe2 | Fe | 18f | 18 | 1 |
| Fe3 | Fe | 9d | 9 | .2 |
| Fe4 | Fe | 6c | 6 | 3. |
Prototype Relationship
Cell Magnetization
Total spin moment83.282 μB cell−1
Moment per atom1.633 μB atom−1
Magnetization density0.110 μB Å−3
μ0M1.278 T
PAW-sphere total85.605 μB cell−1
Interstitial remainder-2.323 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-2.394 μB
Transition-metal sublattice87.999 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 9 | -2.394 | -0.266 | -0.266 to -0.266 |
| Fe | 42 | 87.999 | 2.095 | 1.950 to 2.192 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | d | -0.023 | -0.059 | -0.183 | -0.266 |
| 2 | Y | d | -0.023 | -0.059 | -0.183 | -0.266 |
| 3 | Y | d | -0.023 | -0.059 | -0.183 | -0.266 |
| 4 | Y | d | -0.023 | -0.059 | -0.183 | -0.266 |
| 5 | Y | d | -0.023 | -0.059 | -0.183 | -0.266 |
| 6 | Y | d | -0.023 | -0.059 | -0.183 | -0.266 |
| 7 | Y | d | -0.023 | -0.059 | -0.183 | -0.266 |
| 8 | Y | d | -0.023 | -0.059 | -0.183 | -0.266 |
| 9 | Y | d | -0.023 | -0.059 | -0.183 | -0.266 |
| 10 | Fe | e | 0.001 | -0.031 | 1.980 | 1.950 |
| 11 | Fe | e | 0.001 | -0.031 | 1.980 | 1.950 |
| 12 | Fe | e | 0.001 | -0.031 | 1.980 | 1.950 |
| 13 | Fe | e | 0.001 | -0.031 | 1.980 | 1.950 |
| 14 | Fe | e | 0.001 | -0.031 | 1.980 | 1.950 |
| 15 | Fe | e | 0.001 | -0.031 | 1.980 | 1.950 |
| 16 | Fe | e | 0.001 | -0.031 | 1.980 | 1.950 |
| 17 | Fe | f | 0.005 | -0.026 | 2.213 | 2.192 |
| 18 | Fe | f | 0.005 | -0.026 | 2.213 | 2.192 |
| 19 | Fe | f | 0.005 | -0.026 | 2.213 | 2.192 |
| 20 | Fe | f | 0.005 | -0.026 | 2.213 | 2.192 |
| 21 | Fe | f | 0.005 | -0.026 | 2.213 | 2.192 |
| 22 | Fe | f | 0.005 | -0.026 | 2.213 | 2.192 |
| 23 | Fe | f | 0.005 | -0.026 | 2.213 | 2.192 |
| 24 | Fe | e | 0.001 | -0.031 | 1.980 | 1.950 |
| 25 | Fe | e | 0.001 | -0.031 | 1.980 | 1.950 |
| 26 | Fe | f | 0.005 | -0.026 | 2.213 | 2.192 |
| 27 | Fe | f | 0.005 | -0.026 | 2.213 | 2.192 |
| 28 | Fe | f | 0.005 | -0.026 | 2.213 | 2.192 |
| 29 | Fe | f | 0.005 | -0.026 | 2.213 | 2.192 |
| 30 | Fe | f | 0.005 | -0.026 | 2.213 | 2.192 |
| 31 | Fe | f | 0.005 | -0.026 | 2.213 | 2.192 |
| 32 | Fe | f | 0.005 | -0.026 | 2.213 | 2.192 |
| 33 | Fe | d | -0.003 | -0.040 | 2.043 | 2.001 |
| 34 | Fe | d | -0.003 | -0.040 | 2.043 | 2.001 |
| 35 | Fe | d | -0.003 | -0.040 | 2.043 | 2.001 |
| 36 | Fe | d | -0.003 | -0.040 | 2.043 | 2.001 |
| 37 | Fe | d | -0.003 | -0.040 | 2.043 | 2.001 |
| 38 | Fe | f | 0.005 | -0.026 | 2.213 | 2.192 |
| 39 | Fe | f | 0.005 | -0.026 | 2.213 | 2.192 |
| 40 | Fe | f | 0.005 | -0.026 | 2.213 | 2.192 |
| 41 | Fe | f | 0.005 | -0.026 | 2.213 | 2.192 |
| 42 | Fe | c | 0.003 | -0.037 | 2.199 | 2.164 |
| 43 | Fe | c | 0.003 | -0.037 | 2.199 | 2.164 |
| 44 | Fe | c | 0.003 | -0.037 | 2.199 | 2.164 |
| 45 | Fe | d | -0.003 | -0.040 | 2.043 | 2.001 |
| 46 | Fe | d | -0.003 | -0.040 | 2.043 | 2.001 |
| 47 | Fe | c | 0.003 | -0.037 | 2.199 | 2.164 |
| 48 | Fe | c | 0.003 | -0.037 | 2.199 | 2.164 |
| 49 | Fe | c | 0.003 | -0.037 | 2.199 | 2.164 |
| 50 | Fe | d | -0.003 | -0.040 | 2.043 | 2.001 |
| 51 | Fe | d | -0.003 | -0.040 | 2.043 | 2.001 |
Convex Hull: Y-Fe
Energy above hull 0.099 eV/atom
Reference set loading
Candidates on this hull loading
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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 MAGMOM9*0.6 42*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 = 9*0.6 42*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 spacing0.27842 Å−1
View exact KPOINTS
pymatgen with grid density = 1042 / 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 |