Drag to rotate; scroll to zoom. Supercell selection affects only the viewer.
Y2Fe9Mn
Ternary
Overview
Magnetic flux density1.267T
Magnetization density0.109μB Å−3
Total spin moment18.616μB cell−1
MP-reference hull distance0.037eV atom−1
Cell volume171.270Å3
Number of atoms12atoms
Chemical system Y-Fe-Mn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe9MnY2
a, b, c5.014, 5.014, 7.866 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume171.270 Å3
Volume per atom14.273 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 | 1b | 1 | -6m2 |
| Y2 | Y | 1a | 1 | -6m2 |
| Mn1 | Mn | 1e | 1 | -6m2 |
| Fe1 | Fe | 1d | 1 | -6m2 |
| Fe2 | Fe | 6n | 6 | .m. |
| Fe3 | Fe | 1c | 1 | -6m2 |
| Fe4 | Fe | 1f | 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 moment18.616 μB cell−1
Moment per atom1.551 μB atom−1
Magnetization density0.109 μB Å−3
μ0M1.267 T
PAW-sphere total19.114 μB cell−1
Interstitial remainder-0.498 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.485 μB
Transition-metal sublattice19.599 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 2 | -0.485 | -0.242 | -0.254 to -0.231 |
| Mn | 1 | 1.789 | 1.789 | 1.789 to 1.789 |
| Fe | 9 | 17.810 | 1.979 | 1.909 to 2.250 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | b | -0.024 | -0.061 | -0.169 | -0.254 |
| 2 | Y | a | -0.020 | -0.057 | -0.154 | -0.231 |
| 3 | Mn | e | 0.000 | -0.027 | 1.816 | 1.789 |
| 4 | Fe | d | 0.010 | -0.039 | 2.278 | 2.250 |
| 5 | Fe | n | 0.001 | -0.031 | 1.939 | 1.909 |
| 6 | Fe | n | 0.001 | -0.031 | 1.939 | 1.909 |
| 7 | Fe | n | 0.001 | -0.031 | 1.939 | 1.909 |
| 8 | Fe | n | 0.001 | -0.031 | 1.939 | 1.909 |
| 9 | Fe | n | 0.001 | -0.031 | 1.939 | 1.909 |
| 10 | Fe | n | 0.001 | -0.031 | 1.939 | 1.909 |
| 11 | Fe | c | -0.004 | -0.039 | 2.008 | 1.964 |
| 12 | Fe | f | 0.004 | -0.034 | 2.172 | 2.142 |
Convex Hull: Y-Fe-Mn
Energy above hull 0.037 eV/atom
Reference set loading
Candidates on this hull loading
Open this tab to draw the convex hull.
Hover a point for its formation energy and distance to the hull; click another candidate to open it. Drag to zoom, double-click to reset.
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 MAGMOM2*0.6 10*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 = 2*0.6 10*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 × 3
Maximum reciprocal spacing0.28939 Å−1
View exact KPOINTS
pymatgen with grid density = 1094 / number of atoms 0 Gamma 5 5 3
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 |