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YFe7Cr
Ternary
Overview
Magnetic flux density1.078T
Magnetization density0.092μB Å−3
Total spin moment11.239μB cell−1
MP-reference hull distance0.086eV atom−1
Cell volume121.530Å3
Number of atoms9atoms
Chemical system Y-Fe-Cr
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCrFe7Y
a, b, c3.923, 3.923, 7.898 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume121.530 Å3
Volume per atom13.503 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP4/mmm (No. 123)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-P 4 2
Pearson symboltP9
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1d | 1 | 4/mmm |
| Cr1 | Cr | 1c | 1 | 4/mmm |
| Fe1 | Fe | 1a | 1 | 4/mmm |
| Fe2 | Fe | 4i | 4 | 2mm. |
| Fe3 | Fe | 2g | 2 | 4mm |
Prototype Relationship
Cell Magnetization
Total spin moment11.239 μB cell−1
Moment per atom1.249 μB atom−1
Magnetization density0.092 μB Å−3
μ0M1.078 T
PAW-sphere total11.541 μB cell−1
Interstitial remainder-0.302 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.229 μB
Transition-metal sublattice11.770 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | -0.229 | -0.229 | -0.229 to -0.229 |
| Cr | 1 | -1.855 | -1.855 | -1.855 to -1.855 |
| Fe | 7 | 13.625 | 1.946 | 1.553 to 2.116 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | d | -0.011 | -0.044 | -0.174 | -0.229 |
| 2 | Cr | c | -0.045 | -0.081 | -1.729 | -1.855 |
| 3 | Fe | a | 0.009 | 0.007 | 2.038 | 2.055 |
| 4 | Fe | i | 0.010 | -0.020 | 2.126 | 2.116 |
| 5 | Fe | i | 0.010 | -0.020 | 2.126 | 2.116 |
| 6 | Fe | i | 0.010 | -0.020 | 2.126 | 2.116 |
| 7 | Fe | i | 0.010 | -0.020 | 2.126 | 2.116 |
| 8 | Fe | g | -0.004 | -0.039 | 1.596 | 1.553 |
| 9 | Fe | g | -0.004 | -0.039 | 1.596 | 1.553 |
Convex Hull: Y-Fe-Cr
Energy above hull 0.086 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
PrecisionAccurate
Electronic convergence1e-05 eV
Ionic convergence-0.01 eV Å−1
Initial MAGMOM1*0.6 8*5.0
RelaxationIBRION 1, ISIF 3, NSW 100
View exact INCAR
ADDGRID = True ALGO = Normal EDIFF = 1e-05 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 = 1*0.6 8*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Accurate SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh6 × 6 × 3
Maximum reciprocal spacing0.26696 Å−1
View exact KPOINTS
pymatgen with grid density = 1226 / number of atoms 0 Gamma 6 6 3
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 |