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Y3Co13Mn
Ternary
Overview
Magnetic flux density1.022T
Magnetization density0.088μB Å−3
Total spin moment21.479μB cell−1
MP-reference hull distance0.077eV atom−1
Cell volume245.020Å3
Number of atoms17atoms
Chemical system Y-Co-Mn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo13MnY3
a, b, c4.960, 4.960, 11.499 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume245.020 Å3
Volume per atom14.413 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP3m1 (No. 156)
Crystal systemTrigonal
Point group3m
Hall symbolP 3 -2"
Pearson symbolhP17
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1a | 1 | 3m. |
| Y2 | Y | 1a | 1 | 3m. |
| Y3 | Y | 1a | 1 | 3m. |
| Mn1 | Mn | 1c | 1 | 3m. |
| Co1 | Co | 3d | 3 | .m. |
| Co2 | Co | 1c | 1 | 3m. |
| Co3 | Co | 3d | 3 | .m. |
| Co4 | Co | 1b | 1 | 3m. |
| Co5 | Co | 1b | 1 | 3m. |
| Co6 | Co | 3d | 3 | .m. |
| Co7 | Co | 1c | 1 | 3m. |
Prototype Relationship
Cell Magnetization
Total spin moment21.479 μB cell−1
Moment per atom1.263 μB atom−1
Magnetization density0.088 μB Å−3
μ0M1.022 T
PAW-sphere total22.154 μB cell−1
Interstitial remainder-0.675 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.706 μB
Transition-metal sublattice22.860 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 3 | -0.706 | -0.235 | -0.268 to -0.192 |
| Mn | 1 | 2.953 | 2.953 | 2.953 to 2.953 |
| Co | 13 | 19.907 | 1.531 | 1.424 to 1.593 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | a | -0.011 | -0.035 | -0.146 | -0.192 |
| 2 | Y | a | -0.011 | -0.047 | -0.188 | -0.246 |
| 3 | Y | a | -0.015 | -0.053 | -0.200 | -0.268 |
| 4 | Mn | c | 0.022 | -0.006 | 2.937 | 2.953 |
| 5 | Co | d | -0.001 | -0.033 | 1.581 | 1.547 |
| 6 | Co | d | -0.001 | -0.033 | 1.581 | 1.547 |
| 7 | Co | d | -0.001 | -0.033 | 1.581 | 1.547 |
| 8 | Co | c | -0.012 | -0.047 | 1.482 | 1.424 |
| 9 | Co | d | -0.005 | -0.032 | 1.578 | 1.541 |
| 10 | Co | b | 0.006 | -0.034 | 1.596 | 1.568 |
| 11 | Co | b | -0.009 | -0.050 | 1.636 | 1.576 |
| 12 | Co | d | -0.005 | -0.032 | 1.578 | 1.541 |
| 13 | Co | d | -0.003 | -0.031 | 1.528 | 1.494 |
| 14 | Co | d | -0.003 | -0.031 | 1.528 | 1.494 |
| 15 | Co | d | -0.005 | -0.032 | 1.578 | 1.541 |
| 16 | Co | d | -0.003 | -0.031 | 1.528 | 1.494 |
| 17 | Co | c | 0.000 | -0.041 | 1.634 | 1.593 |
Convex Hull: Y-Co-Mn
Energy above hull 0.077 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 13*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 13*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 spacing0.29253 Å−1
View exact KPOINTS
pymatgen with grid density = 1083 / 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 |