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YCo15Cr
Ternary
Overview
Magnetic flux density1.139T
Magnetization density0.098μB Å−3
Total spin moment19.800μB cell−1
MP-reference hull distance0.093eV atom−1
Cell volume202.640Å3
Number of atoms17atoms
Chemical system Y-Co-Cr
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo15CrY
a, b, c3.625, 3.625, 15.420 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume202.640 Å3
Volume per atom11.920 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP4/mmm (No. 123)
Crystal systemTetragonal
Point group4/mmm
Hall symbol-P 4 2
Pearson symboltP17
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1b | 1 | 4/mmm |
| Cr1 | Cr | 1a | 1 | 4/mmm |
| Co1 | Co | 4i | 4 | 2mm. |
| Co2 | Co | 2h | 2 | 4mm |
| Co3 | Co | 2g | 2 | 4mm |
| Co4 | Co | 4i | 4 | 2mm. |
| Co5 | Co | 2h | 2 | 4mm |
| Co6 | Co | 1c | 1 | 4/mmm |
Prototype Relationship
Cell Magnetization
Total spin moment19.800 μB cell−1
Moment per atom1.165 μB atom−1
Magnetization density0.098 μB Å−3
μ0M1.139 T
PAW-sphere total20.277 μB cell−1
Interstitial remainder-0.477 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.204 μB
Transition-metal sublattice20.481 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | -0.204 | -0.204 | -0.204 to -0.204 |
| Cr | 1 | -1.986 | -1.986 | -1.986 to -1.986 |
| Co | 15 | 22.467 | 1.498 | 1.157 to 1.730 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | b | -0.010 | -0.042 | -0.152 | -0.204 |
| 2 | Cr | a | -0.033 | -0.063 | -1.890 | -1.986 |
| 3 | Co | i | -0.010 | -0.041 | 1.673 | 1.622 |
| 4 | Co | i | -0.010 | -0.041 | 1.673 | 1.622 |
| 5 | Co | i | -0.010 | -0.041 | 1.673 | 1.622 |
| 6 | Co | h | -0.010 | -0.035 | 1.669 | 1.624 |
| 7 | Co | i | -0.010 | -0.041 | 1.673 | 1.622 |
| 8 | Co | h | -0.010 | -0.035 | 1.669 | 1.624 |
| 9 | Co | g | -0.005 | -0.051 | 1.786 | 1.730 |
| 10 | Co | i | -0.003 | -0.034 | 1.378 | 1.341 |
| 11 | Co | g | -0.005 | -0.051 | 1.786 | 1.730 |
| 12 | Co | i | -0.003 | -0.034 | 1.378 | 1.341 |
| 13 | Co | i | -0.003 | -0.034 | 1.378 | 1.341 |
| 14 | Co | h | -0.001 | -0.046 | 1.422 | 1.375 |
| 15 | Co | i | -0.003 | -0.034 | 1.378 | 1.341 |
| 16 | Co | h | -0.001 | -0.046 | 1.422 | 1.375 |
| 17 | Co | c | 0.002 | -0.028 | 1.183 | 1.157 |
Convex Hull: Y-Co-Cr
Energy above hull 0.093 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 1*5.0 15*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 1*5.0 15*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 spacing0.40747 Å−1
View exact KPOINTS
pymatgen with grid density = 1301 / 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 |
| Cr | PAW_PBE Cr_pv 07Sep2000 | 12.000 | 265.683 |
| Co | PAW_PBE Co 02Aug2007 | 9.000 | 267.968 |