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Y3Co14Mn
Ternary
Overview
Magnetic flux density1.069T
Magnetization density0.092μB Å−3
Total spin moment22.999μB cell−1
MP-reference hull distance0.020eV atom−1
Cell volume250.700Å3
Number of atoms18atoms
Chemical system Y-Co-Mn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo14MnY3
a, b, c4.953, 4.953, 11.801 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume250.700 Å3
Volume per atom13.928 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 2h | 2 | 3m. |
| Y2 | Y | 1c | 1 | -6m2 |
| Mn1 | Mn | 1a | 1 | -6m2 |
| Co1 | Co | 6n | 6 | .m. |
| Co2 | Co | 3k | 3 | mm2 |
| Co3 | Co | 1e | 1 | -6m2 |
| Co4 | Co | 2g | 2 | 3m. |
| Co5 | Co | 2i | 2 | 3m. |
Prototype Relationship
Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001
Cell Magnetization
Total spin moment22.999 μB cell−1
Moment per atom1.278 μB atom−1
Magnetization density0.092 μB Å−3
μ0M1.069 T
PAW-sphere total23.759 μB cell−1
Interstitial remainder-0.760 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.737 μB
Transition-metal sublattice24.496 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 3 | -0.737 | -0.246 | -0.262 to -0.213 |
| Mn | 1 | 2.998 | 2.998 | 2.998 to 2.998 |
| Co | 14 | 21.498 | 1.536 | 1.524 to 1.556 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | h | -0.012 | -0.049 | -0.200 | -0.262 |
| 2 | Y | h | -0.013 | -0.049 | -0.200 | -0.262 |
| 3 | Y | c | -0.012 | -0.038 | -0.164 | -0.213 |
| 4 | Mn | a | 0.023 | -0.005 | 2.980 | 2.998 |
| 5 | Co | n | -0.006 | -0.035 | 1.568 | 1.527 |
| 6 | Co | n | -0.006 | -0.035 | 1.568 | 1.527 |
| 7 | Co | n | -0.006 | -0.035 | 1.568 | 1.527 |
| 8 | Co | k | -0.004 | -0.038 | 1.585 | 1.542 |
| 9 | Co | e | -0.009 | -0.055 | 1.615 | 1.551 |
| 10 | Co | k | -0.004 | -0.038 | 1.585 | 1.542 |
| 11 | Co | k | -0.004 | -0.038 | 1.585 | 1.542 |
| 12 | Co | n | -0.006 | -0.035 | 1.565 | 1.524 |
| 13 | Co | n | -0.006 | -0.035 | 1.565 | 1.524 |
| 14 | Co | n | -0.006 | -0.035 | 1.565 | 1.524 |
| 15 | Co | g | 0.001 | -0.043 | 1.570 | 1.529 |
| 16 | Co | i | 0.005 | -0.041 | 1.591 | 1.555 |
| 17 | Co | i | 0.005 | -0.041 | 1.592 | 1.556 |
| 18 | Co | g | 0.001 | -0.043 | 1.569 | 1.528 |
Convex Hull: Y-Co-Mn
Energy above hull 0.020 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
PrecisionAccurate
Electronic convergence1e-05 eV
Ionic convergence-0.01 eV Å−1
Initial MAGMOM3*0.6 1*5.0 14*2.0
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 1*5.0 14*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Accurate SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 2
Maximum reciprocal spacing0.29297 Å−1
View exact KPOINTS
pymatgen with grid density = 1135 / number of atoms 0 Gamma 5 5 2
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Y | PAW_PBE Y_sv 06Sep2000 | 11.000 | 211.641 |
| Mn | PAW_PBE Mn_pv 07Sep2000 | 13.000 | 269.865 |
| Co | PAW_PBE Co 02Aug2007 | 9.000 | 267.968 |