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YCo12
Binary
Overview
Magnetic flux density1.383T
Magnetization density0.119μB Å−3
Total spin moment37.585μB cell−1
MP-reference hull distance0.015eV atom−1
Cell volume316.690Å3
Number of atoms26atoms
Chemical system Y-Co
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo24Y2
a, b, c8.251, 8.251, 4.652 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume316.690 Å3
Volume per atom12.180 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupI4/mmm (No. 139)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-I 4 2
Pearson symboltI26
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 2a | 2 | 4/mmm |
| Co1 | Co | 8f | 8 | ..2/m |
| Co2 | Co | 8j | 8 | m2m. |
| Co3 | Co | 8i | 8 | m2m. |
Prototype Relationship
Parent space groupI4/mmm (No. 139)
AFLOW ANRL labelA12B_tI26_139_fij_a-001
Cell Magnetization
Total spin moment37.585 μB cell−1
Moment per atom1.446 μB atom−1
Magnetization density0.119 μB Å−3
μ0M1.383 T
PAW-sphere total38.398 μB cell−1
Interstitial remainder-0.813 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.522 μB
Transition-metal sublattice38.920 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 2 | -0.522 | -0.261 | -0.261 to -0.261 |
| Co | 24 | 38.920 | 1.622 | 1.588 to 1.658 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.011 | -0.051 | -0.199 | -0.261 |
| 2 | Y | a | -0.011 | -0.051 | -0.199 | -0.261 |
| 3 | Co | f | -0.010 | -0.054 | 1.682 | 1.619 |
| 4 | Co | f | -0.010 | -0.054 | 1.682 | 1.619 |
| 5 | Co | f | -0.010 | -0.054 | 1.682 | 1.619 |
| 6 | Co | f | -0.010 | -0.054 | 1.682 | 1.619 |
| 7 | Co | f | -0.010 | -0.054 | 1.682 | 1.619 |
| 8 | Co | f | -0.010 | -0.054 | 1.682 | 1.619 |
| 9 | Co | f | -0.010 | -0.054 | 1.682 | 1.619 |
| 10 | Co | f | -0.010 | -0.054 | 1.682 | 1.619 |
| 11 | Co | j | -0.008 | -0.050 | 1.645 | 1.588 |
| 12 | Co | j | -0.008 | -0.050 | 1.645 | 1.588 |
| 13 | Co | j | -0.008 | -0.050 | 1.645 | 1.588 |
| 14 | Co | j | -0.008 | -0.050 | 1.645 | 1.588 |
| 15 | Co | j | -0.008 | -0.050 | 1.645 | 1.588 |
| 16 | Co | j | -0.008 | -0.050 | 1.645 | 1.588 |
| 17 | Co | j | -0.008 | -0.050 | 1.645 | 1.588 |
| 18 | Co | j | -0.008 | -0.050 | 1.645 | 1.588 |
| 19 | Co | i | -0.009 | -0.044 | 1.711 | 1.658 |
| 20 | Co | i | -0.009 | -0.044 | 1.711 | 1.658 |
| 21 | Co | i | -0.009 | -0.044 | 1.711 | 1.658 |
| 22 | Co | i | -0.009 | -0.044 | 1.711 | 1.658 |
| 23 | Co | i | -0.009 | -0.044 | 1.711 | 1.658 |
| 24 | Co | i | -0.009 | -0.044 | 1.711 | 1.658 |
| 25 | Co | i | -0.009 | -0.044 | 1.711 | 1.658 |
| 26 | Co | i | -0.009 | -0.044 | 1.711 | 1.658 |
Convex Hull: Y-Co
Energy above hull 0.015 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 MAGMOM2*0.6 24*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 = 2*0.6 24*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh3 × 3 × 5
Maximum reciprocal spacing0.27011 Å−1
View exact KPOINTS
pymatgen with grid density = 1293 / number of atoms 0 Gamma 3 3 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 |