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Sm3Co14Cr
Ternary
Overview
Magnetic flux density0.966T
Magnetization density0.083μB Å−3
Total spin moment21.237μB cell−1
MP-reference hull distance0.062eV atom−1
Cell volume256.060Å3
Number of atoms18atoms
Chemical system Sm-Co-Cr
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo14CrSm3
a, b, c5.009, 5.009, 11.783 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume256.060 Å3
Volume per atom14.226 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 | 2h | 2 | 3m. |
| Sm2 | Sm | 1d | 1 | -6m2 |
| Cr1 | Cr | 1b | 1 | -6m2 |
| Co1 | Co | 6n | 6 | .m. |
| Co2 | Co | 1f | 1 | -6m2 |
| Co3 | Co | 3j | 3 | mm2 |
| Co4 | Co | 2i | 2 | 3m. |
| Co5 | Co | 2g | 2 | 3m. |
Prototype Relationship
Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001
Cell Magnetization
Total spin moment21.237 μB cell−1
Moment per atom1.180 μB atom−1
Magnetization density0.083 μB Å−3
μ0M0.966 T
PAW-sphere total21.935 μB cell−1
Interstitial remainder-0.698 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.611 μB
Transition-metal sublattice22.546 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 3 | -0.611 | -0.204 | -0.240 to -0.131 |
| Cr | 1 | 2.005 | 2.005 | 2.005 to 2.005 |
| Co | 14 | 20.541 | 1.467 | 1.364 to 1.563 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | h | -0.013 | -0.022 | -0.205 | -0.240 |
| 2 | Sm | h | -0.013 | -0.022 | -0.205 | -0.240 |
| 3 | Sm | d | -0.008 | -0.012 | -0.112 | -0.131 |
| 4 | Cr | b | 0.024 | -0.008 | 1.990 | 2.005 |
| 5 | Co | n | -0.005 | -0.028 | 1.397 | 1.364 |
| 6 | Co | n | -0.005 | -0.028 | 1.397 | 1.364 |
| 7 | Co | f | -0.015 | -0.037 | 1.587 | 1.535 |
| 8 | Co | n | -0.005 | -0.028 | 1.397 | 1.364 |
| 9 | Co | n | -0.005 | -0.028 | 1.397 | 1.364 |
| 10 | Co | n | -0.005 | -0.028 | 1.397 | 1.364 |
| 11 | Co | n | -0.005 | -0.028 | 1.397 | 1.364 |
| 12 | Co | j | -0.005 | -0.041 | 1.588 | 1.542 |
| 13 | Co | j | -0.005 | -0.041 | 1.588 | 1.542 |
| 14 | Co | i | 0.009 | -0.041 | 1.595 | 1.563 |
| 15 | Co | j | -0.005 | -0.041 | 1.588 | 1.542 |
| 16 | Co | i | 0.009 | -0.041 | 1.595 | 1.563 |
| 17 | Co | g | 0.002 | -0.037 | 1.570 | 1.535 |
| 18 | Co | g | 0.002 | -0.037 | 1.570 | 1.535 |
Convex Hull: Sm-Co-Cr
Energy above hull 0.062 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
Mesh5 × 5 × 2
Maximum reciprocal spacing0.28967 Å−1
View exact KPOINTS
pymatgen with grid density = 1154 / 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 |
| Cr | PAW_PBE Cr_pv 07Sep2000 | 12.000 | 265.683 |
| Co | PAW_PBE Co 06Sep2000 | 9.000 | 267.969 |