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YFe11Mn
Ternary
Overview
Magnetic flux density1.516T
Magnetization density0.130μB Å−3
Total spin moment21.545μB cell−1
MP-reference hull distance0.078eV atom−1
Cell volume165.620Å3
Number of atoms13atoms
Chemical system Y-Fe-Mn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe11MnY
a, b, c4.007, 4.007, 10.313 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume165.620 Å3
Volume per atom12.740 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP4mm (No. 99)
Crystal systemTetragonal
Point group4mm
Hall symbolP 4 -2
Pearson symboltP13
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1b | 1 | 4mm |
| Mn1 | Mn | 1a | 1 | 4mm |
| Fe1 | Fe | 1b | 1 | 4mm |
| Fe2 | Fe | 1a | 1 | 4mm |
| Fe3 | Fe | 2c | 2 | 2mm. |
| Fe4 | Fe | 1a | 1 | 4mm |
| Fe5 | Fe | 1a | 1 | 4mm |
| Fe6 | Fe | 1b | 1 | 4mm |
| Fe7 | Fe | 2c | 2 | 2mm. |
| Fe8 | Fe | 2c | 2 | 2mm. |
Prototype Relationship
Cell Magnetization
Total spin moment21.545 μB cell−1
Moment per atom1.657 μB atom−1
Magnetization density0.130 μB Å−3
μ0M1.516 T
PAW-sphere total21.758 μB cell−1
Interstitial remainder-0.213 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.139 μB
Transition-metal sublattice21.897 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | -0.139 | -0.139 | -0.139 to -0.139 |
| Mn | 1 | 1.290 | 1.290 | 1.290 to 1.290 |
| Fe | 11 | 20.607 | 1.873 | 0.355 to 2.404 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | b | -0.014 | -0.028 | -0.097 | -0.139 |
| 2 | Mn | a | -0.009 | -0.028 | 1.327 | 1.290 |
| 3 | Fe | b | -0.007 | -0.031 | 2.143 | 2.105 |
| 4 | Fe | a | -0.016 | -0.042 | 0.414 | 0.355 |
| 5 | Fe | c | 0.004 | -0.017 | 2.110 | 2.097 |
| 6 | Fe | a | -0.005 | -0.037 | 0.839 | 0.797 |
| 7 | Fe | c | 0.004 | -0.017 | 2.110 | 2.097 |
| 8 | Fe | a | 0.003 | -0.035 | 2.380 | 2.348 |
| 9 | Fe | b | -0.003 | -0.034 | 2.442 | 2.404 |
| 10 | Fe | c | 0.004 | -0.021 | 2.189 | 2.171 |
| 11 | Fe | c | -0.003 | -0.033 | 2.066 | 2.031 |
| 12 | Fe | c | -0.003 | -0.033 | 2.066 | 2.031 |
| 13 | Fe | c | 0.004 | -0.021 | 2.189 | 2.171 |
Convex Hull: Y-Fe-Mn
Energy above hull 0.078 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
PrecisionNormal
Electronic convergence0.0001 eV
Ionic convergence-0.01 eV Å−1
Initial MAGMOM1*0.6 12*5.0
RelaxationIBRION 1, ISIF 3, NSW 100
View exact INCAR
ADDGRID = True ALGO = Normal EDIFF = 0.0001 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 = 1*0.6 12*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeMonkhorst
Mesh6 × 6 × 2
Maximum reciprocal spacing0.30463 Å−1
View exact KPOINTS
pymatgen with grid density = 1232 / number of atoms 0 Monkhorst 6 6 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 |