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YFe12
Binary
Featured
Overview
Magnetic flux density1.797T
Magnetization density0.154μB Å−3
Total spin moment51.611μB cell−1
MP-reference hull distance0.018eV atom−1
Cell volume334.670Å3
Number of atoms26atoms
Chemical system Y-Fe
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe24Y2
a, b, c8.448, 8.448, 4.690 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume334.670 Å3
Volume per atom12.872 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupI4/mmm (No. 139)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-I 4 2
Pearson symboltI26
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 2b | 2 | 4/mmm |
| Fe1 | Fe | 8i | 8 | m2m. |
| Fe2 | Fe | 8f | 8 | ..2/m |
| Fe3 | Fe | 8j | 8 | m2m. |
Prototype Relationship
Parent space groupI4/mmm (No. 139)
AFLOW ANRL labelA12B_tI26_139_fij_a-001
Cell Magnetization
Total spin moment51.611 μB cell−1
Moment per atom1.985 μB atom−1
Magnetization density0.154 μB Å−3
μ0M1.797 T
PAW-sphere total52.710 μB cell−1
Interstitial remainder-1.099 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.594 μB
Transition-metal sublattice53.304 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 2 | -0.594 | -0.297 | -0.297 to -0.297 |
| Fe | 24 | 53.304 | 2.221 | 1.821 to 2.545 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | b | -0.021 | -0.068 | -0.208 | -0.297 |
| 2 | Y | b | -0.021 | -0.068 | -0.208 | -0.297 |
| 3 | Fe | i | -0.004 | -0.043 | 2.343 | 2.297 |
| 4 | Fe | i | -0.004 | -0.043 | 2.343 | 2.297 |
| 5 | Fe | i | -0.004 | -0.043 | 2.343 | 2.297 |
| 6 | Fe | i | -0.004 | -0.043 | 2.343 | 2.297 |
| 7 | Fe | i | -0.004 | -0.043 | 2.343 | 2.297 |
| 8 | Fe | i | -0.004 | -0.043 | 2.343 | 2.297 |
| 9 | Fe | i | -0.004 | -0.043 | 2.343 | 2.297 |
| 10 | Fe | i | -0.004 | -0.043 | 2.343 | 2.297 |
| 11 | Fe | f | -0.011 | -0.053 | 1.884 | 1.821 |
| 12 | Fe | f | -0.011 | -0.053 | 1.884 | 1.821 |
| 13 | Fe | f | -0.011 | -0.053 | 1.884 | 1.821 |
| 14 | Fe | f | -0.011 | -0.053 | 1.884 | 1.821 |
| 15 | Fe | f | -0.011 | -0.053 | 1.884 | 1.821 |
| 16 | Fe | f | -0.011 | -0.053 | 1.884 | 1.821 |
| 17 | Fe | f | -0.011 | -0.053 | 1.884 | 1.821 |
| 18 | Fe | f | -0.011 | -0.053 | 1.884 | 1.821 |
| 19 | Fe | j | -0.007 | -0.043 | 2.595 | 2.545 |
| 20 | Fe | j | -0.007 | -0.043 | 2.595 | 2.545 |
| 21 | Fe | j | -0.007 | -0.043 | 2.595 | 2.545 |
| 22 | Fe | j | -0.007 | -0.043 | 2.595 | 2.545 |
| 23 | Fe | j | -0.007 | -0.043 | 2.595 | 2.545 |
| 24 | Fe | j | -0.007 | -0.043 | 2.595 | 2.545 |
| 25 | Fe | j | -0.007 | -0.043 | 2.595 | 2.545 |
| 26 | Fe | j | -0.007 | -0.043 | 2.595 | 2.545 |
Convex Hull: Y-Fe
Energy above hull 0.018 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 MAGMOM2*0.6 24*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 = 2*0.6 24*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 × 5
Maximum reciprocal spacing0.26795 Å−1
View exact KPOINTS
pymatgen with grid density = 1255 / number of atoms 0 Gamma 3 3 5
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 |