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Y3Fe14Cr
Ternary
Overview
Magnetic flux density1.190T
Magnetization density0.102μB Å−3
Total spin moment26.815μB cell−1
MP-reference hull distance0.024eV atom−1
Cell volume262.600Å3
Number of atoms18atoms
Chemical system Y-Fe-Cr
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCrFe14Y3
a, b, c6.417, 6.418, 6.418 Å
α, β, γ86.129, 86.131, 86.120°
Cell volume262.600 Å3
Volume per atom14.589 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupR32 (No. 155)
Crystal systemTrigonal
Point group32
Hall symbolR 3 2"
Pearson symbolhR18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 3e | 3 | .2 |
| Cr1 | Cr | 1b | 1 | 32 |
| Fe1 | Fe | 6f | 6 | 1 |
| Fe2 | Fe | 2c | 2 | 3. |
| Fe3 | Fe | 3d | 3 | .2 |
| Fe4 | Fe | 3e | 3 | .2 |
Prototype Relationship
Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001
Cell Magnetization
Total spin moment26.815 μB cell−1
Moment per atom1.490 μB atom−1
Magnetization density0.102 μB Å−3
μ0M1.190 T
PAW-sphere total27.780 μB cell−1
Interstitial remainder-0.965 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.864 μB
Transition-metal sublattice28.644 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 3 | -0.864 | -0.288 | -0.288 to -0.288 |
| Cr | 1 | -2.269 | -2.269 | -2.269 to -2.269 |
| Fe | 14 | 30.913 | 2.208 | 2.154 to 2.273 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | e | -0.020 | -0.066 | -0.202 | -0.288 |
| 2 | Y | e | -0.020 | -0.066 | -0.202 | -0.288 |
| 3 | Y | e | -0.020 | -0.066 | -0.202 | -0.288 |
| 4 | Cr | b | -0.051 | -0.085 | -2.133 | -2.269 |
| 5 | Fe | f | 0.007 | -0.020 | 2.168 | 2.155 |
| 6 | Fe | c | 0.008 | -0.033 | 2.237 | 2.212 |
| 7 | Fe | f | 0.007 | -0.020 | 2.168 | 2.155 |
| 8 | Fe | f | 0.007 | -0.020 | 2.168 | 2.155 |
| 9 | Fe | d | 0.004 | -0.028 | 2.272 | 2.247 |
| 10 | Fe | d | 0.004 | -0.028 | 2.272 | 2.247 |
| 11 | Fe | d | 0.004 | -0.028 | 2.272 | 2.247 |
| 12 | Fe | e | 0.011 | -0.030 | 2.292 | 2.273 |
| 13 | Fe | f | 0.007 | -0.020 | 2.167 | 2.154 |
| 14 | Fe | f | 0.007 | -0.020 | 2.168 | 2.155 |
| 15 | Fe | f | 0.007 | -0.020 | 2.168 | 2.155 |
| 16 | Fe | c | 0.008 | -0.033 | 2.237 | 2.212 |
| 17 | Fe | e | 0.011 | -0.030 | 2.293 | 2.273 |
| 18 | Fe | e | 0.011 | -0.030 | 2.292 | 2.273 |
Convex Hull: Y-Fe-Cr
Energy above hull 0.024 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
Mesh3 × 3 × 3
Maximum reciprocal spacing0.32777 Å−1
View exact KPOINTS
pymatgen with grid density = 1119 / number of atoms 0 Gamma 3 3 3
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 |