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YFe11Cr
Ternary
Overview
Magnetic flux density1.350T
Magnetization density0.116μB Å−3
Total spin moment19.318μB cell−1
MP-reference hull distance0.057eV atom−1
Cell volume166.770Å3
Number of atoms13atoms
Chemical system Y-Fe-Cr
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCrFe11Y
a, b, c4.001, 4.001, 10.416 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume166.770 Å3
Volume per atom12.828 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP4mm (No. 99)
Crystal systemTetragonal
Point group4mm
Hall symbolP 4 -2
Pearson symboltP13
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1b | 1 | 4mm |
| Cr1 | Cr | 1b | 1 | 4mm |
| Fe1 | Fe | 1a | 1 | 4mm |
| Fe2 | Fe | 1a | 1 | 4mm |
| Fe3 | Fe | 2c | 2 | 2mm. |
| Fe4 | Fe | 1b | 1 | 4mm |
| Fe5 | Fe | 2c | 2 | 2mm. |
| Fe6 | Fe | 1a | 1 | 4mm |
| Fe7 | Fe | 1a | 1 | 4mm |
| Fe8 | Fe | 2c | 2 | 2mm. |
Prototype Relationship
Cell Magnetization
Total spin moment19.318 μB cell−1
Moment per atom1.486 μB atom−1
Magnetization density0.116 μB Å−3
μ0M1.350 T
PAW-sphere total19.583 μB cell−1
Interstitial remainder-0.265 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.144 μB
Transition-metal sublattice19.727 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | -0.144 | -0.144 | -0.144 to -0.144 |
| Cr | 1 | -1.522 | -1.522 | -1.522 to -1.522 |
| Fe | 11 | 21.249 | 1.932 | 0.543 to 2.452 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | b | -0.012 | -0.031 | -0.101 | -0.144 |
| 2 | Cr | b | -0.037 | -0.071 | -1.413 | -1.522 |
| 3 | Fe | a | -0.009 | -0.035 | 0.867 | 0.824 |
| 4 | Fe | a | 0.001 | -0.031 | 2.401 | 2.371 |
| 5 | Fe | c | 0.012 | -0.015 | 2.012 | 2.009 |
| 6 | Fe | b | 0.001 | -0.032 | 2.482 | 2.452 |
| 7 | Fe | c | 0.012 | -0.015 | 2.012 | 2.009 |
| 8 | Fe | c | 0.005 | -0.022 | 2.193 | 2.176 |
| 9 | Fe | c | 0.005 | -0.022 | 2.193 | 2.176 |
| 10 | Fe | a | 0.009 | -0.002 | 2.122 | 2.129 |
| 11 | Fe | a | -0.011 | -0.043 | 0.597 | 0.543 |
| 12 | Fe | c | 0.003 | -0.020 | 2.297 | 2.280 |
| 13 | Fe | c | 0.003 | -0.020 | 2.297 | 2.280 |
Convex Hull: Y-Fe-Cr
Energy above hull 0.057 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 MAGMOM1*0.6 12*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 = 1*0.6 12*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeMonkhorst
Mesh6 × 6 × 2
Maximum reciprocal spacing0.30160 Å−1
View exact KPOINTS
pymatgen with grid density = 1206 / number of atoms 0 Monkhorst 6 6 2
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 |