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YFe13Cr3
Ternary
Overview
Magnetic flux density1.123T
Magnetization density0.096μB Å−3
Total spin moment20.862μB cell−1
MP-reference hull distance0.064eV atom−1
Cell volume216.500Å3
Number of atoms17atoms
Chemical system Y-Fe-Cr
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCr3Fe13Y
a, b, c3.981, 3.982, 13.655 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume216.500 Å3
Volume per atom12.735 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-4m2 (No. 115)
Crystal systemTetragonal
Point group-42m
Hall symbolP -4 -2
Pearson symboltP17
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1c | 1 | -4m2 |
| Cr1 | Cr | 1b | 1 | -4m2 |
| Cr2 | Cr | 2g | 2 | 2mm. |
| Fe1 | Fe | 2g | 2 | 2mm. |
| Fe2 | Fe | 2e | 2 | 2mm. |
| Fe3 | Fe | 1a | 1 | -4m2 |
| Fe4 | Fe | 2g | 2 | 2mm. |
| Fe5 | Fe | 2e | 2 | 2mm. |
| Fe6 | Fe | 2f | 2 | 2mm. |
| Fe7 | Fe | 2g | 2 | 2mm. |
Prototype Relationship
Cell Magnetization
Total spin moment20.862 μB cell−1
Moment per atom1.227 μB atom−1
Magnetization density0.096 μB Å−3
μ0M1.123 T
PAW-sphere total21.548 μB cell−1
Interstitial remainder-0.686 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.197 μB
Transition-metal sublattice21.745 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | -0.197 | -0.197 | -0.197 to -0.197 |
| Cr | 3 | -5.706 | -1.902 | -2.079 to -1.553 |
| Fe | 13 | 27.451 | 2.112 | 1.633 to 2.236 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | c | -0.007 | -0.035 | -0.154 | -0.197 |
| 2 | Cr | b | -0.036 | -0.073 | -1.443 | -1.553 |
| 3 | Cr | g | -0.043 | -0.082 | -1.950 | -2.074 |
| 4 | Cr | g | -0.043 | -0.082 | -1.955 | -2.079 |
| 5 | Fe | g | 0.007 | -0.024 | 2.248 | 2.230 |
| 6 | Fe | e | 0.014 | -0.035 | 1.656 | 1.635 |
| 7 | Fe | a | 0.007 | -0.014 | 2.123 | 2.117 |
| 8 | Fe | g | 0.015 | -0.006 | 2.128 | 2.137 |
| 9 | Fe | e | 0.014 | -0.035 | 1.654 | 1.633 |
| 10 | Fe | e | 0.005 | -0.024 | 2.222 | 2.203 |
| 11 | Fe | f | 0.011 | -0.035 | 2.260 | 2.236 |
| 12 | Fe | g | 0.007 | -0.025 | 2.250 | 2.232 |
| 13 | Fe | e | 0.005 | -0.024 | 2.221 | 2.203 |
| 14 | Fe | f | 0.011 | -0.035 | 2.259 | 2.235 |
| 15 | Fe | g | 0.015 | -0.006 | 2.126 | 2.135 |
| 16 | Fe | g | 0.009 | -0.031 | 2.249 | 2.227 |
| 17 | Fe | g | 0.009 | -0.031 | 2.250 | 2.228 |
Convex Hull: Y-Fe-Cr
Energy above hull 0.064 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 16*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 16*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 spacing0.46013 Å−1
View exact KPOINTS
pymatgen with grid density = 1268 / 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 |