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Y3Fe14Mn
Ternary
Overview
Magnetic flux density1.283T
Magnetization density0.110μB Å−3
Total spin moment28.351μB cell−1
MP-reference hull distance0.027eV atom−1
Cell volume257.420Å3
Number of atoms18atoms
Chemical system Y-Fe-Mn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe14MnY3
a, b, c5.018, 5.018, 11.806 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume257.420 Å3
Volume per atom14.301 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 2i | 2 | 3m. |
| Y2 | Y | 1f | 1 | -6m2 |
| Mn1 | Mn | 1b | 1 | -6m2 |
| Fe1 | Fe | 6n | 6 | .m. |
| Fe2 | Fe | 2g | 2 | 3m. |
| Fe3 | Fe | 3j | 3 | mm2 |
| Fe4 | Fe | 1d | 1 | -6m2 |
| Fe5 | Fe | 2h | 2 | 3m. |
Prototype Relationship
Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001
Cell Magnetization
Total spin moment28.351 μB cell−1
Moment per atom1.575 μB atom−1
Magnetization density0.110 μB Å−3
μ0M1.283 T
PAW-sphere total29.138 μB cell−1
Interstitial remainder-0.787 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.750 μB
Transition-metal sublattice29.888 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 3 | -0.750 | -0.250 | -0.259 to -0.232 |
| Mn | 1 | 1.903 | 1.903 | 1.903 to 1.903 |
| Fe | 14 | 27.985 | 1.999 | 1.876 to 2.153 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | i | -0.024 | -0.062 | -0.173 | -0.259 |
| 2 | Y | i | -0.024 | -0.062 | -0.173 | -0.259 |
| 3 | Y | f | -0.021 | -0.056 | -0.155 | -0.232 |
| 4 | Mn | b | 0.002 | -0.027 | 1.929 | 1.903 |
| 5 | Fe | n | 0.001 | -0.030 | 1.908 | 1.879 |
| 6 | Fe | n | 0.001 | -0.030 | 1.908 | 1.879 |
| 7 | Fe | n | 0.001 | -0.030 | 1.908 | 1.879 |
| 8 | Fe | g | 0.004 | -0.035 | 2.116 | 2.085 |
| 9 | Fe | n | 0.001 | -0.030 | 1.906 | 1.876 |
| 10 | Fe | n | 0.001 | -0.030 | 1.906 | 1.876 |
| 11 | Fe | n | 0.001 | -0.030 | 1.906 | 1.876 |
| 12 | Fe | j | 0.002 | -0.033 | 2.105 | 2.074 |
| 13 | Fe | j | 0.002 | -0.033 | 2.105 | 2.074 |
| 14 | Fe | j | 0.002 | -0.033 | 2.105 | 2.074 |
| 15 | Fe | d | -0.003 | -0.038 | 2.066 | 2.025 |
| 16 | Fe | h | 0.007 | -0.039 | 2.184 | 2.153 |
| 17 | Fe | g | 0.004 | -0.035 | 2.114 | 2.083 |
| 18 | Fe | h | 0.007 | -0.039 | 2.183 | 2.152 |
Convex Hull: Y-Fe-Mn
Energy above hull 0.027 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 spacing0.28918 Å−1
View exact KPOINTS
pymatgen with grid density = 1095 / 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 |
| Mn | PAW_PBE Mn_pv 07Sep2000 | 13.000 | 269.865 |
| Fe | PAW_PBE Fe_pv 06Sep2000 | 14.000 | 293.238 |