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YFe11Cr
Ternary
Overview
Magnetic flux density1.389T
Magnetization density0.119μB Å−3
Total spin moment39.760μB cell−1
MP-reference hull distance0.061eV atom−1
Cell volume333.530Å3
Number of atoms26atoms
Chemical system Y-Fe-Cr
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCr2Fe22Y2
a, b, c3.984, 3.984, 21.017 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume333.530 Å3
Volume per atom12.828 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupI-4m2 (No. 119)
Crystal systemTetragonal
Point group-42m
Hall symbolI -4 -2
Pearson symboltI26
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 2a | 2 | -4m2 |
| Cr1 | Cr | 2d | 2 | -4m2 |
| Fe1 | Fe | 4f | 4 | 2mm. |
| Fe2 | Fe | 2c | 2 | -4m2 |
| Fe3 | Fe | 4f | 4 | 2mm. |
| Fe4 | Fe | 4e | 4 | 2mm. |
| Fe5 | Fe | 4e | 4 | 2mm. |
| Fe6 | Fe | 4e | 4 | 2mm. |
Prototype Relationship
Cell Magnetization
Total spin moment39.760 μB cell−1
Moment per atom1.529 μB atom−1
Magnetization density0.119 μB Å−3
μ0M1.389 T
PAW-sphere total40.176 μB cell−1
Interstitial remainder-0.416 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.240 μB
Transition-metal sublattice40.416 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 2 | -0.240 | -0.120 | -0.120 to -0.120 |
| Cr | 2 | -2.436 | -1.218 | -1.218 to -1.218 |
| Fe | 22 | 42.852 | 1.948 | 0.496 to 2.380 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.011 | -0.024 | -0.084 | -0.120 |
| 2 | Y | a | -0.011 | -0.024 | -0.084 | -0.120 |
| 3 | Cr | d | -0.031 | -0.067 | -1.120 | -1.218 |
| 4 | Cr | d | -0.031 | -0.067 | -1.120 | -1.218 |
| 5 | Fe | f | 0.012 | -0.021 | 2.390 | 2.380 |
| 6 | Fe | f | 0.012 | -0.021 | 2.390 | 2.380 |
| 7 | Fe | f | 0.012 | -0.021 | 2.390 | 2.380 |
| 8 | Fe | f | 0.012 | -0.021 | 2.390 | 2.380 |
| 9 | Fe | c | 0.008 | -0.010 | 2.223 | 2.222 |
| 10 | Fe | c | 0.008 | -0.010 | 2.223 | 2.222 |
| 11 | Fe | f | 0.008 | -0.016 | 2.379 | 2.371 |
| 12 | Fe | f | 0.008 | -0.016 | 2.379 | 2.371 |
| 13 | Fe | f | 0.008 | -0.016 | 2.379 | 2.371 |
| 14 | Fe | f | 0.008 | -0.016 | 2.379 | 2.371 |
| 15 | Fe | e | 0.005 | -0.021 | 2.183 | 2.167 |
| 16 | Fe | e | 0.005 | -0.021 | 2.183 | 2.167 |
| 17 | Fe | e | 0.005 | -0.021 | 2.183 | 2.167 |
| 18 | Fe | e | 0.005 | -0.021 | 2.183 | 2.167 |
| 19 | Fe | e | -0.013 | -0.034 | 0.543 | 0.496 |
| 20 | Fe | e | -0.013 | -0.034 | 0.543 | 0.496 |
| 21 | Fe | e | 0.001 | -0.028 | 2.214 | 2.188 |
| 22 | Fe | e | 0.001 | -0.028 | 2.214 | 2.188 |
| 23 | Fe | e | 0.001 | -0.028 | 2.214 | 2.188 |
| 24 | Fe | e | 0.001 | -0.028 | 2.214 | 2.188 |
| 25 | Fe | e | -0.013 | -0.034 | 0.543 | 0.496 |
| 26 | Fe | e | -0.013 | -0.034 | 0.543 | 0.496 |
Convex Hull: Y-Fe-Cr
Energy above hull 0.061 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
Mesh6 × 6 × 1
Maximum reciprocal spacing0.29895 Å−1
View exact KPOINTS
pymatgen with grid density = 1300 / number of atoms 0 Gamma 6 6 1
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Y | PAW_PBE Y_sv 06Sep2000 | 11.000 | 211.641 |
| Cr | PAW_PBE Cr_pv 07Sep2000 | 12.000 | 265.683 |
| Fe | PAW_PBE Fe_pv 06Sep2000 | 14.000 | 293.238 |