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Y2Fe16Cr
Ternary
Overview
Magnetic flux density1.439T
Magnetization density0.123μB Å−3
Total spin moment94.361μB cell−1
MP-reference hull distance0.020eV atom−1
Cell volume764.200Å3
Number of atoms57atoms
Chemical system Y-Fe-Cr
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCr3Fe48Y6
a, b, c8.416, 8.416, 12.459 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume764.200 Å3
Volume per atom13.407 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR3m (No. 160)
Crystal systemTrigonal
Point group3m
Hall symbolR 3 -2"
Pearson symbolhR19
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 3a | 3 | 3m |
| Y2 | Y | 3a | 3 | 3m |
| Cr1 | Cr | 3a | 3 | 3m |
| Fe1 | Fe | 18c | 18 | 1 |
| Fe2 | Fe | 9b | 9 | .m |
| Fe3 | Fe | 9b | 9 | .m |
| Fe4 | Fe | 9b | 9 | .m |
| Fe5 | Fe | 3a | 3 | 3m |
Prototype Relationship
Parent prototypeTh2Zn17-type (A17B2)
Parent space groupR-3m (No. 166)
AFLOW ANRL labelA17B2_hR19_166_cegh_c-001
Cell Magnetization
Total spin moment94.361 μB cell−1
Moment per atom1.655 μB atom−1
Magnetization density0.123 μB Å−3
μ0M1.439 T
PAW-sphere total97.128 μB cell−1
Interstitial remainder-2.767 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-1.788 μB
Transition-metal sublattice98.916 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 6 | -1.788 | -0.298 | -0.307 to -0.289 |
| Cr | 3 | -7.236 | -2.412 | -2.412 to -2.412 |
| Fe | 48 | 106.152 | 2.211 | 1.966 to 2.384 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.021 | -0.066 | -0.202 | -0.289 |
| 2 | Y | a | -0.021 | -0.066 | -0.202 | -0.289 |
| 3 | Y | a | -0.021 | -0.069 | -0.217 | -0.307 |
| 4 | Y | a | -0.021 | -0.069 | -0.217 | -0.307 |
| 5 | Y | a | -0.021 | -0.069 | -0.217 | -0.307 |
| 6 | Y | a | -0.021 | -0.066 | -0.202 | -0.289 |
| 7 | Cr | a | -0.054 | -0.084 | -2.275 | -2.412 |
| 8 | Cr | a | -0.054 | -0.084 | -2.275 | -2.412 |
| 9 | Cr | a | -0.054 | -0.084 | -2.275 | -2.412 |
| 10 | Fe | c | 0.001 | -0.033 | 2.384 | 2.352 |
| 11 | Fe | c | 0.001 | -0.033 | 2.384 | 2.352 |
| 12 | Fe | c | 0.001 | -0.033 | 2.384 | 2.352 |
| 13 | Fe | c | 0.001 | -0.033 | 2.384 | 2.352 |
| 14 | Fe | c | 0.001 | -0.033 | 2.384 | 2.352 |
| 15 | Fe | c | 0.001 | -0.033 | 2.384 | 2.352 |
| 16 | Fe | c | 0.001 | -0.033 | 2.384 | 2.352 |
| 17 | Fe | c | 0.001 | -0.033 | 2.384 | 2.352 |
| 18 | Fe | c | 0.001 | -0.033 | 2.384 | 2.352 |
| 19 | Fe | c | 0.001 | -0.033 | 2.384 | 2.352 |
| 20 | Fe | c | 0.001 | -0.033 | 2.384 | 2.352 |
| 21 | Fe | c | 0.001 | -0.033 | 2.384 | 2.352 |
| 22 | Fe | c | 0.001 | -0.033 | 2.384 | 2.352 |
| 23 | Fe | c | 0.001 | -0.033 | 2.384 | 2.352 |
| 24 | Fe | c | 0.001 | -0.033 | 2.384 | 2.352 |
| 25 | Fe | c | 0.001 | -0.033 | 2.384 | 2.352 |
| 26 | Fe | b | 0.004 | -0.032 | 2.152 | 2.125 |
| 27 | Fe | b | 0.004 | -0.032 | 2.152 | 2.125 |
| 28 | Fe | b | 0.004 | -0.032 | 2.152 | 2.125 |
| 29 | Fe | c | 0.001 | -0.033 | 2.384 | 2.352 |
| 30 | Fe | c | 0.001 | -0.033 | 2.384 | 2.352 |
| 31 | Fe | b | 0.004 | -0.032 | 2.152 | 2.125 |
| 32 | Fe | b | 0.004 | -0.032 | 2.152 | 2.125 |
| 33 | Fe | b | -0.002 | -0.035 | 2.003 | 1.966 |
| 34 | Fe | b | -0.002 | -0.035 | 2.003 | 1.966 |
| 35 | Fe | b | 0.004 | -0.032 | 2.152 | 2.125 |
| 36 | Fe | b | 0.004 | -0.032 | 2.152 | 2.125 |
| 37 | Fe | b | 0.004 | -0.032 | 2.152 | 2.125 |
| 38 | Fe | b | 0.004 | -0.032 | 2.152 | 2.125 |
| 39 | Fe | b | -0.002 | -0.035 | 2.242 | 2.205 |
| 40 | Fe | b | -0.002 | -0.035 | 2.242 | 2.205 |
| 41 | Fe | b | -0.002 | -0.035 | 2.242 | 2.205 |
| 42 | Fe | b | -0.002 | -0.035 | 2.242 | 2.205 |
| 43 | Fe | b | -0.002 | -0.035 | 2.242 | 2.205 |
| 44 | Fe | b | -0.002 | -0.035 | 2.242 | 2.205 |
| 45 | Fe | b | -0.002 | -0.035 | 2.003 | 1.966 |
| 46 | Fe | b | -0.002 | -0.035 | 2.003 | 1.966 |
| 47 | Fe | b | -0.002 | -0.035 | 2.003 | 1.966 |
| 48 | Fe | b | -0.002 | -0.035 | 2.003 | 1.966 |
| 49 | Fe | b | -0.002 | -0.035 | 2.003 | 1.966 |
| 50 | Fe | b | -0.002 | -0.035 | 2.003 | 1.966 |
| 51 | Fe | b | -0.002 | -0.035 | 2.003 | 1.966 |
| 52 | Fe | b | -0.002 | -0.035 | 2.242 | 2.205 |
| 53 | Fe | b | -0.002 | -0.035 | 2.242 | 2.205 |
| 54 | Fe | b | -0.002 | -0.035 | 2.242 | 2.205 |
| 55 | Fe | a | 0.001 | -0.047 | 2.430 | 2.384 |
| 56 | Fe | a | 0.001 | -0.047 | 2.430 | 2.384 |
| 57 | Fe | a | 0.001 | -0.047 | 2.430 | 2.384 |
Convex Hull: Y-Fe-Cr
Energy above hull 0.020 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 MAGMOM6*0.6 51*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 = 6*0.6 51*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Accurate SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh3 × 3 × 2
Maximum reciprocal spacing0.28736 Å−1
View exact KPOINTS
pymatgen with grid density = 1172 / number of atoms 0 Gamma 3 3 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 |