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YCo4
Binary
Overview
Magnetic flux density0.867T
Magnetization density0.074μB Å−3
Total spin moment5.507μB cell−1
MP-reference hull distance0.098eV atom−1
Cell volume74.050Å3
Number of atoms5atoms
Chemical system Y-Co
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo4Y
a, b, c3.908, 3.908, 4.850 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume74.050 Å3
Volume per atom14.810 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP4/mmm (No. 123)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-P 4 2
Pearson symboltP5
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1a | 1 | 4/mmm |
| Co1 | Co | 2h | 2 | 4mm |
| Co2 | Co | 2e | 2 | mmm. |
Prototype Relationship
Cell Magnetization
Total spin moment5.507 μB cell−1
Moment per atom1.101 μB atom−1
Magnetization density0.074 μB Å−3
μ0M0.867 T
PAW-sphere total5.728 μB cell−1
Interstitial remainder-0.221 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.202 μB
Transition-metal sublattice5.930 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | -0.202 | -0.202 | -0.202 to -0.202 |
| Co | 4 | 5.930 | 1.482 | 1.423 to 1.542 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.009 | -0.040 | -0.153 | -0.202 |
| 2 | Co | h | -0.003 | -0.037 | 1.463 | 1.423 |
| 3 | Co | h | -0.003 | -0.037 | 1.463 | 1.423 |
| 4 | Co | e | -0.005 | -0.043 | 1.589 | 1.542 |
| 5 | Co | e | -0.005 | -0.043 | 1.589 | 1.542 |
Convex Hull: Y-Co
Energy above hull 0.098 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 4*2.0
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 4*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh6 × 6 × 5
Maximum reciprocal spacing0.26800 Å−1
View exact KPOINTS
pymatgen with grid density = 1098 / number of atoms 0 Gamma 6 6 5
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Y | PAW_PBE Y_sv 06Sep2000 | 11.000 | 211.641 |
| Co | PAW_PBE Co 02Aug2007 | 9.000 | 267.968 |