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Y2Fe7
Binary
Overview
Magnetic flux density1.197T
Magnetization density0.103μB Å−3
Total spin moment27.594μB cell−1
MP-reference hull distance0.040eV atom−1
Cell volume268.670Å3
Number of atoms18atoms
Chemical system Y-Fe
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe14Y4
a, b, c5.069, 5.069, 12.076 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume268.670 Å3
Volume per atom14.926 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupP3m1 (No. 156)
Crystal systemTrigonal
Point group3m
Hall symbolP 3 -2"
Pearson symbolhP18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1b | 1 | 3m. |
| Y2 | Y | 1c | 1 | 3m. |
| Y3 | Y | 1b | 1 | 3m. |
| Y4 | Y | 1b | 1 | 3m. |
| Fe1 | Fe | 1a | 1 | 3m. |
| Fe2 | Fe | 3d | 3 | .m. |
| Fe3 | Fe | 3d | 3 | .m. |
| Fe4 | Fe | 1c | 1 | 3m. |
| Fe5 | Fe | 1a | 1 | 3m. |
| Fe6 | Fe | 1c | 1 | 3m. |
| Fe7 | Fe | 3d | 3 | .m. |
| Fe8 | Fe | 1a | 1 | 3m. |
Prototype Relationship
Cell Magnetization
Total spin moment27.594 μB cell−1
Moment per atom1.533 μB atom−1
Magnetization density0.103 μB Å−3
μ0M1.197 T
PAW-sphere total28.810 μB cell−1
Interstitial remainder-1.216 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-1.431 μB
Transition-metal sublattice30.241 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 4 | -1.431 | -0.358 | -0.410 to -0.302 |
| Fe | 14 | 30.241 | 2.160 | 1.953 to 2.865 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | b | -0.029 | -0.081 | -0.301 | -0.410 |
| 2 | Y | c | -0.031 | -0.077 | -0.269 | -0.376 |
| 3 | Y | b | -0.024 | -0.069 | -0.209 | -0.302 |
| 4 | Y | b | -0.029 | -0.075 | -0.238 | -0.343 |
| 5 | Fe | a | 0.002 | -0.030 | 2.298 | 2.270 |
| 6 | Fe | d | 0.002 | -0.033 | 2.065 | 2.034 |
| 7 | Fe | d | 0.002 | -0.033 | 2.065 | 2.034 |
| 8 | Fe | d | 0.002 | -0.033 | 2.065 | 2.034 |
| 9 | Fe | d | 0.004 | -0.033 | 2.191 | 2.162 |
| 10 | Fe | d | 0.004 | -0.033 | 2.191 | 2.162 |
| 11 | Fe | c | 0.014 | -0.039 | 2.890 | 2.865 |
| 12 | Fe | a | 0.001 | -0.038 | 2.140 | 2.103 |
| 13 | Fe | d | 0.004 | -0.033 | 2.191 | 2.162 |
| 14 | Fe | c | 0.006 | -0.036 | 2.162 | 2.132 |
| 15 | Fe | d | 0.001 | -0.034 | 2.144 | 2.110 |
| 16 | Fe | d | 0.001 | -0.034 | 2.144 | 2.110 |
| 17 | Fe | a | 0.006 | -0.049 | 1.996 | 1.953 |
| 18 | Fe | d | 0.001 | -0.034 | 2.144 | 2.110 |
Convex Hull: Y-Fe
Energy above hull 0.040 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 MAGMOM4*0.6 14*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 = 4*0.6 14*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 × 2
Maximum reciprocal spacing0.28628 Å−1
View exact KPOINTS
pymatgen with grid density = 1078 / number of atoms 0 Gamma 5 5 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 |