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Y3Fe14Cr
Ternary
Overview
Magnetic flux density1.122T
Magnetization density0.096μB Å−3
Total spin moment24.991μB cell−1
MP-reference hull distance0.032eV atom−1
Cell volume259.510Å3
Number of atoms18atoms
Chemical system Y-Fe-Cr
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCrFe14Y3
a, b, c5.031, 5.031, 11.840 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume259.510 Å3
Volume per atom14.417 Å3 atom−1
Formula units, Z1
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 | 2i | 2 | 3m. |
| Y2 | Y | 1e | 1 | -6m2 |
| Cr1 | Cr | 1a | 1 | -6m2 |
| Fe1 | Fe | 3k | 3 | mm2 |
| Fe2 | Fe | 2g | 2 | 3m. |
| Fe3 | Fe | 6n | 6 | .m. |
| Fe4 | Fe | 2h | 2 | 3m. |
| Fe5 | Fe | 1c | 1 | -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 moment24.991 μB cell−1
Moment per atom1.388 μB atom−1
Magnetization density0.096 μB Å−3
μ0M1.122 T
PAW-sphere total25.927 μB cell−1
Interstitial remainder-0.936 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.815 μB
Transition-metal sublattice26.742 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 3 | -0.815 | -0.272 | -0.281 to -0.267 |
| Cr | 1 | -2.119 | -2.119 | -2.119 to -2.119 |
| Fe | 14 | 28.861 | 2.062 | 1.987 to 2.250 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | i | -0.022 | -0.062 | -0.183 | -0.267 |
| 2 | Y | e | -0.014 | -0.069 | -0.198 | -0.281 |
| 3 | Y | i | -0.022 | -0.062 | -0.182 | -0.267 |
| 4 | Cr | a | -0.046 | -0.087 | -1.986 | -2.119 |
| 5 | Fe | k | 0.002 | -0.033 | 2.112 | 2.081 |
| 6 | Fe | k | 0.002 | -0.033 | 2.112 | 2.081 |
| 7 | Fe | k | 0.002 | -0.033 | 2.112 | 2.081 |
| 8 | Fe | g | 0.007 | -0.036 | 2.079 | 2.049 |
| 9 | Fe | n | 0.007 | -0.022 | 2.002 | 1.987 |
| 10 | Fe | n | 0.007 | -0.022 | 2.002 | 1.987 |
| 11 | Fe | n | 0.007 | -0.022 | 2.002 | 1.987 |
| 12 | Fe | n | 0.007 | -0.022 | 2.004 | 1.989 |
| 13 | Fe | n | 0.007 | -0.022 | 2.004 | 1.989 |
| 14 | Fe | h | 0.010 | -0.045 | 2.284 | 2.248 |
| 15 | Fe | n | 0.007 | -0.022 | 2.004 | 1.989 |
| 16 | Fe | c | 0.013 | -0.008 | 2.090 | 2.096 |
| 17 | Fe | h | 0.010 | -0.045 | 2.285 | 2.250 |
| 18 | Fe | g | 0.007 | -0.036 | 2.077 | 2.047 |
Convex Hull: Y-Fe-Cr
Energy above hull 0.032 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 MAGMOM3*0.6 15*5.0
RelaxationIBRION 1, ISIF 3, NSW 100
View exact INCAR
ADDGRID = True ALGO = All 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 = 3*0.6 15*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Accurate SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 2
Maximum reciprocal spacing0.28844 Å−1
View exact KPOINTS
pymatgen with grid density = 1096 / number of atoms 0 Gamma 5 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 |