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YCo4
Binary
Overview
Magnetic flux density0.881T
Magnetization density0.076μB Å−3
Total spin moment22.350μB cell−1
MP-reference hull distance0.076eV atom−1
Cell volume295.730Å3
Number of atoms20atoms
Chemical system Y-Co
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo16Y4
a, b, c3.925, 3.925, 19.200 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume295.730 Å3
Volume per atom14.787 Å3 atom−1
Formula units, Z4
Final Symmetry
Space groupI4/mmm (No. 139)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-I 4 2
Pearson symboltI20
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 4e | 4 | 4mm |
| Co1 | Co | 4d | 4 | -4m2 |
| Co2 | Co | 4e | 4 | 4mm |
| Co3 | Co | 4e | 4 | 4mm |
| Co4 | Co | 4c | 4 | mmm. |
Prototype Relationship
Cell Magnetization
Total spin moment22.350 μB cell−1
Moment per atom1.118 μB atom−1
Magnetization density0.076 μB Å−3
μ0M0.881 T
PAW-sphere total23.232 μB cell−1
Interstitial remainder-0.882 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.804 μB
Transition-metal sublattice24.036 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 4 | -0.804 | -0.201 | -0.201 to -0.201 |
| Co | 16 | 24.036 | 1.502 | 1.386 to 1.587 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | e | -0.009 | -0.040 | -0.152 | -0.201 |
| 2 | Y | e | -0.009 | -0.040 | -0.152 | -0.201 |
| 3 | Y | e | -0.009 | -0.040 | -0.152 | -0.201 |
| 4 | Y | e | -0.009 | -0.040 | -0.152 | -0.201 |
| 5 | Co | d | -0.008 | -0.037 | 1.632 | 1.587 |
| 6 | Co | d | -0.008 | -0.037 | 1.632 | 1.587 |
| 7 | Co | d | -0.008 | -0.037 | 1.632 | 1.587 |
| 8 | Co | d | -0.008 | -0.037 | 1.632 | 1.587 |
| 9 | Co | e | -0.001 | -0.052 | 1.587 | 1.534 |
| 10 | Co | e | -0.001 | -0.052 | 1.587 | 1.534 |
| 11 | Co | e | -0.001 | -0.052 | 1.587 | 1.534 |
| 12 | Co | e | -0.001 | -0.052 | 1.587 | 1.534 |
| 13 | Co | e | -0.005 | -0.040 | 1.431 | 1.386 |
| 14 | Co | e | -0.005 | -0.040 | 1.431 | 1.386 |
| 15 | Co | e | -0.005 | -0.040 | 1.431 | 1.386 |
| 16 | Co | e | -0.005 | -0.040 | 1.431 | 1.386 |
| 17 | Co | c | -0.005 | -0.044 | 1.551 | 1.502 |
| 18 | Co | c | -0.005 | -0.044 | 1.551 | 1.502 |
| 19 | Co | c | -0.005 | -0.044 | 1.551 | 1.502 |
| 20 | Co | c | -0.005 | -0.044 | 1.551 | 1.502 |
Convex Hull: Y-Co
Energy above hull 0.076 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 MAGMOM4*0.6 16*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 = 4*0.6 16*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 × 1
Maximum reciprocal spacing0.32724 Å−1
View exact KPOINTS
pymatgen with grid density = 1092 / number of atoms 0 Gamma 6 6 1
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 |