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Y2Co9Mn
Ternary
Overview
Magnetic flux density1.210T
Magnetization density0.104μB Å−3
Total spin moment17.161μB cell−1
MP-reference hull distance0.077eV atom−1
Cell volume165.260Å3
Number of atoms12atoms
Chemical system Y-Co-Mn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo9MnY2
a, b, c4.900, 4.900, 6.883 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume165.260 Å3
Volume per atom13.772 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-4m2 (No. 115)
Crystal systemTetragonal
Point group-42m
Hall symbolP -4 -2
Pearson symboltP12
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 2g | 2 | 2mm. |
| Mn1 | Mn | 1c | 1 | -4m2 |
| Co1 | Co | 4j | 4 | .m. |
| Co2 | Co | 4k | 4 | .m. |
| Co3 | Co | 1a | 1 | -4m2 |
Prototype Relationship
Parent space groupF-43m (No. 216)
AFLOW ANRL labelAB5_cF24_216_a_ce-001
Cell Magnetization
Total spin moment17.161 μB cell−1
Moment per atom1.430 μB atom−1
Magnetization density0.104 μB Å−3
μ0M1.210 T
PAW-sphere total17.447 μB cell−1
Interstitial remainder-0.286 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.448 μB
Transition-metal sublattice17.895 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 2 | -0.448 | -0.224 | -0.224 to -0.224 |
| Mn | 1 | 3.656 | 3.656 | 3.656 to 3.656 |
| Co | 9 | 14.239 | 1.582 | 1.532 to 1.831 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | g | -0.022 | -0.045 | -0.157 | -0.224 |
| 2 | Y | g | -0.022 | -0.045 | -0.157 | -0.224 |
| 3 | Mn | c | 0.043 | -0.004 | 3.617 | 3.656 |
| 4 | Co | j | -0.007 | -0.039 | 1.616 | 1.570 |
| 5 | Co | j | -0.007 | -0.039 | 1.616 | 1.570 |
| 6 | Co | j | -0.007 | -0.039 | 1.616 | 1.570 |
| 7 | Co | j | -0.007 | -0.039 | 1.616 | 1.570 |
| 8 | Co | k | -0.004 | -0.036 | 1.572 | 1.532 |
| 9 | Co | k | -0.004 | -0.036 | 1.572 | 1.532 |
| 10 | Co | k | -0.004 | -0.036 | 1.572 | 1.532 |
| 11 | Co | k | -0.004 | -0.036 | 1.572 | 1.532 |
| 12 | Co | a | 0.025 | -0.040 | 1.847 | 1.831 |
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 MAGMOM2*0.6 1*5.0 9*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 = 2*0.6 1*5.0 9*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 × 3
Maximum reciprocal spacing0.30429 Å−1
View exact KPOINTS
pymatgen with grid density = 1193 / number of atoms 0 Gamma 5 5 3
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 |