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Sm2Co16Cr
Ternary
Overview
Magnetic flux density1.205T
Magnetization density0.103μB Å−3
Total spin moment50.976μB cell−1
MP-reference hull distance0.032eV atom−1
Cell volume492.830Å3
Number of atoms38atoms
Chemical system Sm-Co-Cr
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo32Cr2Sm4
a, b, c9.452, 8.370, 6.313 Å
α, β, γ90.000, 99.319, 90.000°
Cell volume492.830 Å3
Volume per atom12.969 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupR3m (No. 160)
Crystal systemTrigonal
Point group3m
Hall symbolR 3 -2"
Pearson symbolhR19
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 2a | 2 | 3m |
| Sm2 | Sm | 2a | 2 | 3m |
| Cr1 | Cr | 2a | 2 | 3m |
| Co1 | Co | 4c | 4 | 1 |
| Co2 | Co | 4c | 4 | 1 |
| Co3 | Co | 4b | 4 | .m |
| Co4 | Co | 4b | 4 | .m |
| Co5 | Co | 4c | 4 | 1 |
| Co6 | Co | 2b | 2 | .m |
| Co7 | Co | 2b | 2 | .m |
| Co8 | Co | 2b | 2 | .m |
| Co9 | Co | 4b | 4 | .m |
| Co10 | Co | 2a | 2 | 3m |
Prototype Relationship
Parent prototypeTh2Zn17-type (A17B2)
Parent space groupR-3m (No. 166)
AFLOW ANRL labelA17B2_hR19_166_cegh_c-001
Cell Magnetization
Total spin moment50.976 μB cell−1
Moment per atom1.341 μB atom−1
Magnetization density0.103 μB Å−3
μ0M1.205 T
PAW-sphere total52.100 μB cell−1
Interstitial remainder-1.124 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.848 μB
Transition-metal sublattice52.948 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 4 | -0.848 | -0.212 | -0.230 to -0.194 |
| Cr | 2 | 3.516 | 1.758 | 1.758 to 1.758 |
| Co | 32 | 49.432 | 1.545 | 1.483 to 1.600 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | a | -0.009 | -0.025 | -0.196 | -0.230 |
| 2 | Sm | a | -0.009 | -0.025 | -0.196 | -0.230 |
| 3 | Sm | a | -0.010 | -0.020 | -0.163 | -0.194 |
| 4 | Sm | a | -0.010 | -0.020 | -0.163 | -0.194 |
| 5 | Cr | a | -0.000 | -0.018 | 1.776 | 1.758 |
| 6 | Cr | a | -0.000 | -0.018 | 1.776 | 1.758 |
| 7 | Co | c | -0.008 | -0.043 | 1.639 | 1.587 |
| 8 | Co | c | -0.008 | -0.043 | 1.639 | 1.587 |
| 9 | Co | c | -0.008 | -0.043 | 1.640 | 1.589 |
| 10 | Co | c | -0.008 | -0.043 | 1.640 | 1.589 |
| 11 | Co | c | -0.008 | -0.043 | 1.639 | 1.587 |
| 12 | Co | c | -0.008 | -0.043 | 1.639 | 1.587 |
| 13 | Co | c | -0.008 | -0.043 | 1.640 | 1.589 |
| 14 | Co | c | -0.008 | -0.043 | 1.640 | 1.589 |
| 15 | Co | b | -0.014 | -0.044 | 1.566 | 1.509 |
| 16 | Co | b | -0.014 | -0.044 | 1.566 | 1.509 |
| 17 | Co | b | -0.007 | -0.047 | 1.587 | 1.533 |
| 18 | Co | b | -0.007 | -0.047 | 1.587 | 1.533 |
| 19 | Co | b | -0.014 | -0.044 | 1.566 | 1.509 |
| 20 | Co | b | -0.014 | -0.044 | 1.566 | 1.509 |
| 21 | Co | c | -0.008 | -0.043 | 1.651 | 1.600 |
| 22 | Co | c | -0.008 | -0.043 | 1.651 | 1.600 |
| 23 | Co | c | -0.008 | -0.043 | 1.651 | 1.600 |
| 24 | Co | c | -0.008 | -0.043 | 1.651 | 1.600 |
| 25 | Co | b | -0.007 | -0.047 | 1.587 | 1.533 |
| 26 | Co | b | -0.007 | -0.047 | 1.587 | 1.533 |
| 27 | Co | b | -0.014 | -0.044 | 1.561 | 1.503 |
| 28 | Co | b | -0.014 | -0.044 | 1.561 | 1.503 |
| 29 | Co | b | -0.008 | -0.045 | 1.536 | 1.483 |
| 30 | Co | b | -0.008 | -0.045 | 1.536 | 1.483 |
| 31 | Co | b | -0.006 | -0.046 | 1.585 | 1.532 |
| 32 | Co | b | -0.006 | -0.046 | 1.585 | 1.532 |
| 33 | Co | b | -0.008 | -0.044 | 1.546 | 1.494 |
| 34 | Co | b | -0.008 | -0.044 | 1.546 | 1.494 |
| 35 | Co | b | -0.008 | -0.044 | 1.546 | 1.494 |
| 36 | Co | b | -0.008 | -0.044 | 1.546 | 1.494 |
| 37 | Co | a | -0.004 | -0.036 | 1.614 | 1.574 |
| 38 | Co | a | -0.004 | -0.036 | 1.614 | 1.574 |
Convex Hull: Sm-Co-Cr
Energy above hull 0.032 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 MAGMOM6*5.0 32*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 = 6*5.0 32*2.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh2 × 3 × 4
Maximum reciprocal spacing0.33682 Å−1
View exact KPOINTS
pymatgen with grid density = 1233 / number of atoms 0 Gamma 2 3 4
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 |