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Sm3Co14Mn
Ternary
Overview
Magnetic flux density1.054T
Magnetization density0.090μB Å−3
Total spin moment23.229μB cell−1
MP-reference hull distance0.016eV atom−1
Cell volume257.000Å3
Number of atoms18atoms
Chemical system Sm-Co-Mn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo14MnSm3
a, b, c8.656, 3.957, 8.662 Å
α, β, γ90.000, 119.988, 90.000°
Cell volume257.000 Å3
Volume per atom14.278 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-62m (No. 189)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 -2
Pearson symbolhP18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 3g | 3 | m2m |
| Mn1 | Mn | 1b | 1 | -62m |
| Co1 | Co | 6j | 6 | m.. |
| Co2 | Co | 3g | 3 | m2m |
| Co3 | Co | 2d | 2 | -6.. |
| Co4 | Co | 3f | 3 | m2m |
Prototype Relationship
Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001
Cell Magnetization
Total spin moment23.229 μB cell−1
Moment per atom1.290 μB atom−1
Magnetization density0.090 μB Å−3
μ0M1.054 T
PAW-sphere total24.039 μB cell−1
Interstitial remainder-0.810 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.714 μB
Transition-metal sublattice24.753 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 3 | -0.714 | -0.238 | -0.238 to -0.238 |
| Mn | 1 | 3.059 | 3.059 | 3.059 to 3.059 |
| Co | 14 | 21.694 | 1.550 | 1.522 to 1.584 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | g | -0.012 | -0.023 | -0.203 | -0.238 |
| 2 | Sm | g | -0.012 | -0.023 | -0.203 | -0.238 |
| 3 | Sm | g | -0.012 | -0.023 | -0.203 | -0.238 |
| 4 | Mn | b | 0.023 | -0.003 | 3.039 | 3.059 |
| 5 | Co | j | -0.004 | -0.038 | 1.597 | 1.555 |
| 6 | Co | j | -0.004 | -0.038 | 1.593 | 1.551 |
| 7 | Co | j | -0.004 | -0.038 | 1.594 | 1.552 |
| 8 | Co | g | -0.000 | -0.042 | 1.623 | 1.580 |
| 9 | Co | d | 0.004 | -0.041 | 1.568 | 1.531 |
| 10 | Co | f | -0.008 | -0.035 | 1.566 | 1.523 |
| 11 | Co | j | -0.004 | -0.037 | 1.594 | 1.553 |
| 12 | Co | g | -0.000 | -0.042 | 1.626 | 1.584 |
| 13 | Co | f | -0.008 | -0.035 | 1.566 | 1.523 |
| 14 | Co | f | -0.008 | -0.035 | 1.565 | 1.522 |
| 15 | Co | d | 0.004 | -0.041 | 1.566 | 1.529 |
| 16 | Co | g | -0.000 | -0.042 | 1.624 | 1.582 |
| 17 | Co | j | -0.004 | -0.038 | 1.596 | 1.554 |
| 18 | Co | j | -0.004 | -0.038 | 1.597 | 1.555 |
Convex Hull: Sm-Co-Mn
Energy above hull 0.016 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 MAGMOM4*5.0 14*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 = 6 LORBIT = 11 LREAL = Auto LWAVE = False MAGMOM = 4*5.0 14*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh3 × 6 × 3
Maximum reciprocal spacing0.27935 Å−1
View exact KPOINTS
pymatgen with grid density = 1200 / number of atoms 0 Gamma 3 6 3
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Sm | PAW_PBE Sm_3 07Sep2000 | 11.000 | 177.087 |
| Mn | PAW_PBE Mn_pv 07Sep2000 | 13.000 | 269.865 |
| Co | PAW_PBE Co 06Sep2000 | 9.000 | 267.969 |