Drag to rotate; scroll to zoom. Supercell selection affects only the viewer.
YCo10Mn2
Ternary
Featured
Overview
Magnetic flux density1.557T
Magnetization density0.134μB Å−3
Total spin moment21.933μB cell−1
MP-reference hull distance0.084eV atom−1
Cell volume164.160Å3
Number of atoms13atoms
Chemical system Y-Co-Mn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo10Mn2Y
a, b, c4.748, 4.748, 8.408 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume164.160 Å3
Volume per atom12.628 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP3m1 (No. 156)
Crystal systemTrigonal
Point group3m
Hall symbolP 3 -2"
Pearson symbolhP13
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Y1 | Y | 1c | 1 | 3m. |
| Mn1 | Mn | 1c | 1 | 3m. |
| Mn2 | Mn | 1a | 1 | 3m. |
| Co1 | Co | 3d | 3 | .m. |
| Co2 | Co | 3d | 3 | .m. |
| Co3 | Co | 1b | 1 | 3m. |
| Co4 | Co | 1a | 1 | 3m. |
| Co5 | Co | 1b | 1 | 3m. |
| Co6 | Co | 1c | 1 | 3m. |
Prototype Relationship
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelA12B_hP13_191_cdei_a-001
Cell Magnetization
Total spin moment21.933 μB cell−1
Moment per atom1.687 μB atom−1
Magnetization density0.134 μB Å−3
μ0M1.557 T
PAW-sphere total22.072 μB cell−1
Interstitial remainder-0.139 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.200 μB
Transition-metal sublattice22.272 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Y | 1 | -0.200 | -0.200 | -0.200 to -0.200 |
| Mn | 2 | 6.581 | 3.290 | 3.265 to 3.316 |
| Co | 10 | 15.691 | 1.569 | 1.458 to 1.681 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Y | c | -0.015 | -0.035 | -0.150 | -0.200 |
| 2 | Mn | c | 0.008 | -0.014 | 3.271 | 3.265 |
| 3 | Mn | a | 0.007 | -0.011 | 3.320 | 3.316 |
| 4 | Co | d | -0.019 | -0.047 | 1.591 | 1.524 |
| 5 | Co | d | -0.019 | -0.047 | 1.591 | 1.524 |
| 6 | Co | d | -0.012 | -0.048 | 1.659 | 1.599 |
| 7 | Co | d | -0.019 | -0.047 | 1.591 | 1.524 |
| 8 | Co | d | -0.012 | -0.048 | 1.659 | 1.599 |
| 9 | Co | d | -0.012 | -0.048 | 1.659 | 1.599 |
| 10 | Co | b | -0.021 | -0.047 | 1.749 | 1.681 |
| 11 | Co | a | 0.003 | -0.044 | 1.499 | 1.458 |
| 12 | Co | b | 0.007 | -0.044 | 1.552 | 1.515 |
| 13 | Co | c | -0.017 | -0.041 | 1.727 | 1.668 |
Convex Hull: Y-Co-Mn
Energy above hull 0.084 eV/atom
Reference set loading
Candidates on this hull loading
Open this tab to draw the convex hull.
Hover a point for its formation energy and distance to the hull; click another candidate to open it. Drag to zoom, double-click to reset.
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 2*5.0 10*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 2*5.0 10*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05 SYMPREC = 0.0001
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 3
Maximum reciprocal spacing0.30560 Å−1
View exact KPOINTS
pymatgen with grid density = 1325 / 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 |