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Y2Fe9Cr
Ternary
Overview
Magnetic flux density1.092T
Magnetization density0.094μB Å−3
Total spin moment32.789μB cell−1
MP-reference hull distance0.043eV atom−1
Cell volume349.800Å3
Number of atoms24atoms
Chemical system Y-Fe-Cr
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCr2Fe18Y4
a, b, c7.947, 5.040, 8.733 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume349.800 Å3
Volume per atom14.575 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP6
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 2e | 2 | -6m2 |
| Y2 | Y | 2f | 2 | -6m2 |
| Cr1 | Cr | 2b | 2 | -6m2 |
| Fe1 | Fe | 8n | 8 | .m. |
| Fe2 | Fe | 4n | 4 | .m. |
| Fe3 | Fe | 2c | 2 | -6m2 |
| Fe4 | Fe | 2d | 2 | -6m2 |
| Fe5 | Fe | 2a | 2 | -6m2 |
Prototype Relationship
Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001
Cell Magnetization
Total spin moment32.789 μB cell−1
Moment per atom1.366 μB atom−1
Magnetization density0.094 μB Å−3
μ0M1.092 T
PAW-sphere total34.060 μB cell−1
Interstitial remainder-1.271 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-1.102 μB
Transition-metal sublattice35.162 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 4 | -1.102 | -0.276 | -0.276 to -0.275 |
| Cr | 2 | -4.110 | -2.055 | -2.055 to -2.055 |
| Fe | 18 | 39.272 | 2.182 | 2.125 to 2.443 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | e | -0.023 | -0.062 | -0.190 | -0.275 |
| 2 | Y | e | -0.023 | -0.062 | -0.190 | -0.275 |
| 3 | Y | f | -0.016 | -0.071 | -0.189 | -0.276 |
| 4 | Y | f | -0.016 | -0.071 | -0.189 | -0.276 |
| 5 | Cr | b | -0.046 | -0.084 | -1.925 | -2.055 |
| 6 | Cr | b | -0.046 | -0.084 | -1.925 | -2.055 |
| 7 | Fe | n | 0.007 | -0.019 | 2.137 | 2.125 |
| 8 | Fe | n | 0.007 | -0.019 | 2.137 | 2.125 |
| 9 | Fe | n | 0.007 | -0.019 | 2.137 | 2.125 |
| 10 | Fe | n | 0.007 | -0.019 | 2.137 | 2.125 |
| 11 | Fe | n | 0.007 | -0.019 | 2.137 | 2.125 |
| 12 | Fe | n | 0.007 | -0.019 | 2.137 | 2.125 |
| 13 | Fe | n | 0.007 | -0.019 | 2.137 | 2.125 |
| 14 | Fe | n | 0.007 | -0.019 | 2.137 | 2.125 |
| 15 | Fe | n | 0.008 | -0.021 | 2.149 | 2.136 |
| 16 | Fe | n | 0.008 | -0.021 | 2.149 | 2.136 |
| 17 | Fe | c | 0.017 | -0.049 | 2.476 | 2.443 |
| 18 | Fe | c | 0.017 | -0.049 | 2.476 | 2.443 |
| 19 | Fe | n | 0.008 | -0.021 | 2.149 | 2.136 |
| 20 | Fe | n | 0.008 | -0.021 | 2.149 | 2.136 |
| 21 | Fe | d | 0.014 | -0.004 | 2.159 | 2.168 |
| 22 | Fe | d | 0.014 | -0.004 | 2.159 | 2.168 |
| 23 | Fe | a | 0.007 | -0.030 | 2.276 | 2.253 |
| 24 | Fe | a | 0.007 | -0.030 | 2.276 | 2.253 |
Convex Hull: Y-Fe-Cr
Energy above hull 0.043 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 MAGMOM4*0.6 20*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 = 4*0.6 20*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Accurate SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh3 × 5 × 2
Maximum reciprocal spacing0.35972 Å−1
View exact KPOINTS
pymatgen with grid density = 1140 / number of atoms 0 Gamma 3 5 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 |