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Sm2Co7
Binary
Overview
Magnetic flux density0.795T
Magnetization density0.068μB Å−3
Total spin moment17.897μB cell−1
MP-reference hull distance0.069eV atom−1
Cell volume262.560Å3
Number of atoms18atoms
Chemical system Sm-Co
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCo14Sm4
a, b, c4.952, 4.952, 12.363 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume262.560 Å3
Volume per atom14.587 Å3 atom−1
Formula units, Z2
Final Symmetry
Space groupP3m1 (No. 156)
Crystal systemTrigonal
Point group3m
Hall symbolP 3 -2"
Pearson symbolhP18
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 1c | 1 | 3m. |
| Sm2 | Sm | 1b | 1 | 3m. |
| Sm3 | Sm | 1c | 1 | 3m. |
| Sm4 | Sm | 1b | 1 | 3m. |
| Co1 | Co | 3d | 3 | .m. |
| Co2 | Co | 3d | 3 | .m. |
| Co3 | Co | 3d | 3 | .m. |
| Co4 | Co | 1c | 1 | 3m. |
| Co5 | Co | 1a | 1 | 3m. |
| Co6 | Co | 1a | 1 | 3m. |
| Co7 | Co | 1b | 1 | 3m. |
| Co8 | Co | 1a | 1 | 3m. |
Prototype Relationship
Cell Magnetization
Total spin moment17.897 μB cell−1
Moment per atom0.994 μB atom−1
Magnetization density0.068 μB Å−3
μ0M0.795 T
PAW-sphere total18.825 μB cell−1
Interstitial remainder-0.928 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.950 μB
Transition-metal sublattice19.775 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 4 | -0.950 | -0.238 | -0.264 to -0.203 |
| Co | 14 | 19.775 | 1.413 | 1.009 to 1.845 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | c | -0.013 | -0.019 | -0.170 | -0.203 |
| 2 | Sm | b | -0.019 | -0.024 | -0.207 | -0.250 |
| 3 | Sm | c | -0.015 | -0.024 | -0.225 | -0.264 |
| 4 | Sm | b | -0.020 | -0.023 | -0.190 | -0.233 |
| 5 | Co | d | -0.007 | -0.036 | 1.349 | 1.306 |
| 6 | Co | d | -0.005 | -0.036 | 1.278 | 1.237 |
| 7 | Co | d | -0.005 | -0.036 | 1.278 | 1.237 |
| 8 | Co | d | -0.005 | -0.036 | 1.278 | 1.237 |
| 9 | Co | d | -0.004 | -0.036 | 1.618 | 1.578 |
| 10 | Co | c | 0.017 | -0.036 | 1.865 | 1.845 |
| 11 | Co | d | -0.007 | -0.036 | 1.349 | 1.306 |
| 12 | Co | d | -0.007 | -0.036 | 1.349 | 1.306 |
| 13 | Co | d | -0.004 | -0.036 | 1.618 | 1.578 |
| 14 | Co | d | -0.004 | -0.036 | 1.618 | 1.578 |
| 15 | Co | a | 0.012 | -0.047 | 1.634 | 1.599 |
| 16 | Co | a | -0.004 | -0.044 | 1.057 | 1.009 |
| 17 | Co | b | 0.004 | -0.031 | 1.492 | 1.465 |
| 18 | Co | a | 0.001 | -0.045 | 1.538 | 1.494 |
Convex Hull: Sm-Co
Energy above hull 0.069 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 spacing0.29301 Å−1
View exact KPOINTS
pymatgen with grid density = 1091 / 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 |