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Sm3Co14Cu
Ternary
Overview
Magnetic flux density0.873T
Magnetization density0.075μB Å−3
Total spin moment19.062μB cell−1
MP-reference hull distance0.031eV atom−1
Cell volume254.460Å3
Number of atoms18atoms
Chemical system Sm-Co-Cu
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo14CuSm3
a, b, c4.979, 4.979, 11.852 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume254.460 Å3
Volume per atom14.137 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 1e | 1 | -6m2 |
| Sm2 | Sm | 2i | 2 | 3m. |
| Co1 | Co | 3k | 3 | mm2 |
| Co2 | Co | 6n | 6 | .m. |
| Co3 | Co | 2h | 2 | 3m. |
| Co4 | Co | 2g | 2 | 3m. |
| Co5 | Co | 1a | 1 | -6m2 |
| Cu1 | Cu | 1c | 1 | -6m2 |
Prototype Relationship
Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001
Cell Magnetization
Total spin moment19.062 μB cell−1
Moment per atom1.059 μB atom−1
Magnetization density0.075 μB Å−3
μ0M0.873 T
PAW-sphere total20.017 μB cell−1
Interstitial remainder-0.955 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.739 μB
Transition-metal sublattice20.756 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 3 | -0.739 | -0.246 | -0.248 to -0.243 |
| Co | 14 | 20.738 | 1.481 | 1.402 to 1.514 |
| Cu | 1 | 0.018 | 0.018 | 0.018 to 0.018 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | e | -0.012 | -0.024 | -0.207 | -0.243 |
| 2 | Sm | i | -0.014 | -0.023 | -0.212 | -0.248 |
| 3 | Sm | i | -0.014 | -0.023 | -0.212 | -0.248 |
| 4 | Co | k | -0.006 | -0.040 | 1.559 | 1.514 |
| 5 | Co | n | -0.004 | -0.036 | 1.515 | 1.475 |
| 6 | Co | k | -0.006 | -0.040 | 1.559 | 1.514 |
| 7 | Co | k | -0.006 | -0.040 | 1.559 | 1.514 |
| 8 | Co | n | -0.004 | -0.036 | 1.515 | 1.475 |
| 9 | Co | n | -0.004 | -0.036 | 1.515 | 1.475 |
| 10 | Co | n | -0.004 | -0.036 | 1.515 | 1.475 |
| 11 | Co | n | -0.004 | -0.036 | 1.515 | 1.475 |
| 12 | Co | h | 0.003 | -0.043 | 1.538 | 1.498 |
| 13 | Co | h | 0.003 | -0.043 | 1.543 | 1.503 |
| 14 | Co | g | 0.002 | -0.046 | 1.513 | 1.469 |
| 15 | Co | n | -0.004 | -0.036 | 1.515 | 1.475 |
| 16 | Co | a | -0.006 | -0.040 | 1.448 | 1.402 |
| 17 | Co | g | 0.002 | -0.046 | 1.518 | 1.474 |
| 18 | Cu | c | -0.005 | -0.029 | 0.052 | 0.018 |
Convex Hull: Sm-Co-Cu
Energy above hull 0.031 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 MAGMOM3*5.0 14*2.0 1*0.6
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 = 3*5.0 14*2.0 1*0.6 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 2
Maximum reciprocal spacing0.29142 Å−1
View exact KPOINTS
pymatgen with grid density = 1134 / number of atoms 0 Gamma 5 5 2
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Sm | PAW_PBE Sm_3 07Sep2000 | 11.000 | 177.087 |
| Co | PAW_PBE Co 06Sep2000 | 9.000 | 267.969 |
| Cu | PAW_PBE Cu_pv 06Sep2000 | 17.000 | 368.605 |