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Sm2Co9Mn
Ternary
Overview
Magnetic flux density1.100T
Magnetization density0.094μB Å−3
Total spin moment47.967μB cell−1
MP-reference hull distance0.034eV atom−1
Cell volume508.290Å3
Number of atoms36atoms
Chemical system Sm-Co-Mn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo27Mn3Sm6
a, b, c4.950, 4.950, 23.955 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume508.290 Å3
Volume per atom14.119 Å3 atom−1
Formula units, Z3
Final Symmetry
Space groupR3m (No. 160)
Crystal systemTrigonal
Point group3m
Hall symbolR 3 -2"
Pearson symbolhR12
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 3a | 3 | 3m |
| Sm2 | Sm | 3a | 3 | 3m |
| Mn1 | Mn | 3a | 3 | 3m |
| Co1 | Co | 9b | 9 | .m |
| Co2 | Co | 9b | 9 | .m |
| Co3 | Co | 3a | 3 | 3m |
| Co4 | Co | 3a | 3 | 3m |
| Co5 | Co | 3a | 3 | 3m |
Prototype Relationship
Cell Magnetization
Total spin moment47.967 μB cell−1
Moment per atom1.332 μB atom−1
Magnetization density0.094 μB Å−3
μ0M1.100 T
PAW-sphere total49.095 μB cell−1
Interstitial remainder-1.128 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-1.455 μB
Transition-metal sublattice50.550 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 6 | -1.455 | -0.243 | -0.270 to -0.215 |
| Mn | 3 | 11.007 | 3.669 | 3.669 to 3.669 |
| Co | 27 | 39.543 | 1.465 | 1.368 to 1.541 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | a | -0.023 | -0.024 | -0.222 | -0.270 |
| 2 | Sm | a | -0.016 | -0.020 | -0.179 | -0.215 |
| 3 | Sm | a | -0.016 | -0.020 | -0.179 | -0.215 |
| 4 | Sm | a | -0.016 | -0.020 | -0.179 | -0.215 |
| 5 | Sm | a | -0.023 | -0.024 | -0.222 | -0.270 |
| 6 | Sm | a | -0.023 | -0.024 | -0.222 | -0.270 |
| 7 | Mn | a | 0.035 | -0.004 | 3.638 | 3.669 |
| 8 | Mn | a | 0.035 | -0.004 | 3.638 | 3.669 |
| 9 | Mn | a | 0.035 | -0.004 | 3.638 | 3.669 |
| 10 | Co | b | -0.011 | -0.042 | 1.561 | 1.507 |
| 11 | Co | b | -0.011 | -0.042 | 1.561 | 1.507 |
| 12 | Co | b | -0.011 | -0.042 | 1.561 | 1.507 |
| 13 | Co | b | -0.011 | -0.042 | 1.561 | 1.507 |
| 14 | Co | b | -0.011 | -0.042 | 1.561 | 1.507 |
| 15 | Co | b | -0.011 | -0.042 | 1.561 | 1.507 |
| 16 | Co | b | -0.011 | -0.042 | 1.561 | 1.507 |
| 17 | Co | b | -0.011 | -0.045 | 1.425 | 1.368 |
| 18 | Co | b | -0.011 | -0.045 | 1.425 | 1.368 |
| 19 | Co | b | -0.011 | -0.045 | 1.425 | 1.368 |
| 20 | Co | b | -0.011 | -0.045 | 1.425 | 1.368 |
| 21 | Co | b | -0.011 | -0.042 | 1.561 | 1.507 |
| 22 | Co | b | -0.011 | -0.042 | 1.561 | 1.507 |
| 23 | Co | b | -0.011 | -0.045 | 1.425 | 1.368 |
| 24 | Co | b | -0.011 | -0.045 | 1.425 | 1.368 |
| 25 | Co | b | -0.011 | -0.045 | 1.425 | 1.368 |
| 26 | Co | a | -0.013 | -0.052 | 1.606 | 1.541 |
| 27 | Co | a | -0.013 | -0.052 | 1.606 | 1.541 |
| 28 | Co | a | -0.013 | -0.052 | 1.606 | 1.541 |
| 29 | Co | b | -0.011 | -0.045 | 1.425 | 1.368 |
| 30 | Co | b | -0.011 | -0.045 | 1.425 | 1.368 |
| 31 | Co | a | 0.006 | -0.047 | 1.569 | 1.528 |
| 32 | Co | a | 0.006 | -0.047 | 1.569 | 1.528 |
| 33 | Co | a | 0.002 | -0.039 | 1.523 | 1.487 |
| 34 | Co | a | 0.006 | -0.047 | 1.569 | 1.528 |
| 35 | Co | a | 0.002 | -0.039 | 1.523 | 1.487 |
| 36 | Co | a | 0.002 | -0.039 | 1.523 | 1.487 |
Convex Hull: Sm-Co-Mn
Energy above hull 0.034 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 MAGMOM9*5.0 27*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 = 9*5.0 27*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 1
Maximum reciprocal spacing0.29315 Å−1
View exact KPOINTS
pymatgen with grid density = 1150 / number of atoms 0 Gamma 5 5 1
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 |