Drag to rotate; scroll to zoom. Supercell selection affects only the viewer.
YFe9V2
Ternary
Overview
Magnetic flux density1.005T
Magnetization density0.086μB Å−3
Total spin moment41.142μB cell−1
MP-reference hull distance0.073eV atom−1
Cell volume477.340Å3
Number of atoms36atoms
Chemical system Y-Fe-V
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe27V6Y3
a, b, c4.861, 4.861, 23.325 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume477.340 Å3
Volume per atom13.259 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR-3m (No. 166)
Crystal systemTrigonal
Point group-3m
Hall symbol-R 3 2"
Pearson symbolhR12
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 3b | 3 | -3m |
| V1 | V | 6c | 6 | 3m |
| Fe1 | Fe | 18h | 18 | .m |
| Fe2 | Fe | 3a | 3 | -3m |
| Fe3 | Fe | 6c | 6 | 3m |
Prototype Relationship
Parent space groupR-3m (No. 166)
AFLOW ANRL labelAB2C9_hR12_166_a_c_bch-001
Cell Magnetization
Total spin moment41.142 μB cell−1
Moment per atom1.143 μB atom−1
Magnetization density0.086 μB Å−3
μ0M1.005 T
PAW-sphere total43.599 μB cell−1
Interstitial remainder-2.457 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.666 μB
Transition-metal sublattice44.265 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 3 | -0.666 | -0.222 | -0.222 to -0.222 |
| V | 6 | -10.038 | -1.673 | -1.673 to -1.673 |
| Fe | 27 | 54.303 | 2.011 | 1.637 to 2.301 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | b | -0.019 | -0.056 | -0.147 | -0.222 |
| 2 | Y | b | -0.019 | -0.056 | -0.147 | -0.222 |
| 3 | Y | b | -0.019 | -0.056 | -0.147 | -0.222 |
| 4 | V | c | -0.031 | -0.055 | -1.587 | -1.673 |
| 5 | V | c | -0.031 | -0.055 | -1.587 | -1.673 |
| 6 | V | c | -0.031 | -0.055 | -1.587 | -1.673 |
| 7 | V | c | -0.031 | -0.055 | -1.587 | -1.673 |
| 8 | V | c | -0.031 | -0.055 | -1.587 | -1.673 |
| 9 | V | c | -0.031 | -0.055 | -1.587 | -1.673 |
| 10 | Fe | h | 0.011 | -0.021 | 1.988 | 1.977 |
| 11 | Fe | h | 0.011 | -0.021 | 1.988 | 1.977 |
| 12 | Fe | h | 0.011 | -0.021 | 1.988 | 1.977 |
| 13 | Fe | h | 0.011 | -0.021 | 1.988 | 1.977 |
| 14 | Fe | h | 0.011 | -0.021 | 1.988 | 1.977 |
| 15 | Fe | h | 0.011 | -0.021 | 1.988 | 1.977 |
| 16 | Fe | h | 0.011 | -0.021 | 1.988 | 1.977 |
| 17 | Fe | h | 0.011 | -0.021 | 1.988 | 1.977 |
| 18 | Fe | h | 0.011 | -0.021 | 1.988 | 1.977 |
| 19 | Fe | h | 0.011 | -0.021 | 1.988 | 1.977 |
| 20 | Fe | h | 0.011 | -0.021 | 1.988 | 1.977 |
| 21 | Fe | h | 0.011 | -0.021 | 1.988 | 1.977 |
| 22 | Fe | h | 0.011 | -0.021 | 1.988 | 1.977 |
| 23 | Fe | h | 0.011 | -0.021 | 1.988 | 1.977 |
| 24 | Fe | h | 0.011 | -0.021 | 1.988 | 1.977 |
| 25 | Fe | h | 0.011 | -0.021 | 1.988 | 1.977 |
| 26 | Fe | h | 0.011 | -0.021 | 1.988 | 1.977 |
| 27 | Fe | h | 0.011 | -0.021 | 1.988 | 1.977 |
| 28 | Fe | a | 0.013 | -0.005 | 1.629 | 1.637 |
| 29 | Fe | a | 0.013 | -0.005 | 1.629 | 1.637 |
| 30 | Fe | c | 0.009 | -0.042 | 2.333 | 2.301 |
| 31 | Fe | a | 0.013 | -0.005 | 1.629 | 1.637 |
| 32 | Fe | c | 0.009 | -0.042 | 2.333 | 2.301 |
| 33 | Fe | c | 0.009 | -0.042 | 2.333 | 2.301 |
| 34 | Fe | c | 0.009 | -0.042 | 2.333 | 2.301 |
| 35 | Fe | c | 0.009 | -0.042 | 2.333 | 2.301 |
| 36 | Fe | c | 0.009 | -0.042 | 2.333 | 2.301 |
Convex Hull: Y-Fe-V
Energy above hull 0.073 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 MAGMOM3*0.6 33*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 = 3*0.6 33*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 × 1
Maximum reciprocal spacing0.29850 Å−1
View exact KPOINTS
pymatgen with grid density = 1217 / number of atoms 0 Gamma 5 5 1
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Y | PAW_PBE Y_sv 06Sep2000 | 11.000 | 211.641 |
| V | PAW_PBE V_pv 07Sep2000 | 11.000 | 263.675 |
| Fe | PAW_PBE Fe_pv 06Sep2000 | 14.000 | 293.238 |