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SmCo10Ti2
Ternary
Overview
Magnetic flux density0.771T
Magnetization density0.066μB Å−3
Total spin moment11.088μB cell−1
MP-reference hull distance0.052eV atom−1
Cell volume167.390Å3
Number of atoms13atoms
Chemical system Sm-Co-Ti
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo10SmTi2
a, b, c4.792, 4.792, 8.417 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume167.390 Å3
Volume per atom12.876 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 |
|---|---|---|---|---|
| Sm1 | Sm | 1a | 1 | 3m. |
| Ti1 | Ti | 1a | 1 | 3m. |
| Ti2 | Ti | 1c | 1 | 3m. |
| Co1 | Co | 3d | 3 | .m. |
| Co2 | Co | 1b | 1 | 3m. |
| Co3 | Co | 3d | 3 | .m. |
| Co4 | Co | 1a | 1 | 3m. |
| Co5 | Co | 1c | 1 | 3m. |
| Co6 | Co | 1b | 1 | 3m. |
Prototype Relationship
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelA12B_hP13_191_cdei_a-001
Cell Magnetization
Total spin moment11.088 μB cell−1
Moment per atom0.853 μB atom−1
Magnetization density0.066 μB Å−3
μ0M0.771 T
PAW-sphere total11.566 μB cell−1
Interstitial remainder-0.478 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.180 μB
Transition-metal sublattice11.746 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 1 | -0.180 | -0.180 | -0.180 to -0.180 |
| Ti | 2 | -1.067 | -0.533 | -0.603 to -0.464 |
| Co | 10 | 12.813 | 1.281 | 1.043 to 1.557 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | a | -0.013 | -0.013 | -0.154 | -0.180 |
| 2 | Ti | a | -0.013 | -0.046 | -0.544 | -0.603 |
| 3 | Ti | c | -0.019 | -0.038 | -0.407 | -0.464 |
| 4 | Co | d | -0.003 | -0.035 | 1.081 | 1.043 |
| 5 | Co | d | -0.003 | -0.035 | 1.081 | 1.043 |
| 6 | Co | b | 0.005 | -0.027 | 1.403 | 1.380 |
| 7 | Co | d | -0.003 | -0.035 | 1.081 | 1.043 |
| 8 | Co | d | -0.004 | -0.033 | 1.469 | 1.431 |
| 9 | Co | d | -0.004 | -0.033 | 1.469 | 1.431 |
| 10 | Co | a | 0.004 | -0.039 | 1.096 | 1.061 |
| 11 | Co | d | -0.004 | -0.033 | 1.469 | 1.431 |
| 12 | Co | c | 0.004 | -0.027 | 1.416 | 1.393 |
| 13 | Co | b | 0.018 | -0.045 | 1.584 | 1.557 |
Convex Hull: Sm-Co-Ti
Energy above hull 0.052 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 MAGMOM1*5.0 2*0.6 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 = 6 LORBIT = 11 LREAL = Auto LWAVE = False MAGMOM = 1*5.0 2*0.6 10*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 3
Maximum reciprocal spacing0.30280 Å−1
View exact KPOINTS
pymatgen with grid density = 1270 / number of atoms 0 Gamma 5 5 3
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Sm | PAW_PBE Sm_3 07Sep2000 | 11.000 | 177.087 |
| Ti | PAW_PBE Ti_pv 07Sep2000 | 10.000 | 222.338 |
| Co | PAW_PBE Co 06Sep2000 | 9.000 | 267.969 |