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Sm2Fe9Mn
Ternary
Overview
Magnetic flux density1.266T
Magnetization density0.109μB Å−3
Total spin moment19.129μB cell−1
MP-reference hull distance0.046eV atom−1
Cell volume176.210Å3
Number of atoms12atoms
Chemical system Sm-Fe-Mn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe9MnSm2
a, b, c5.086, 5.086, 7.867 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume176.210 Å3
Volume per atom14.684 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP6
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 1d | 1 | -6m2 |
| Sm2 | Sm | 1c | 1 | -6m2 |
| Mn1 | Mn | 1b | 1 | -6m2 |
| Fe1 | Fe | 6n | 6 | .m. |
| Fe2 | Fe | 1f | 1 | -6m2 |
| Fe3 | Fe | 1e | 1 | -6m2 |
| Fe4 | Fe | 1a | 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 moment19.129 μB cell−1
Moment per atom1.594 μB atom−1
Magnetization density0.109 μB Å−3
μ0M1.266 T
PAW-sphere total19.689 μB cell−1
Interstitial remainder-0.560 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.473 μB
Transition-metal sublattice20.162 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 2 | -0.473 | -0.236 | -0.247 to -0.226 |
| Mn | 1 | 1.842 | 1.842 | 1.842 to 1.842 |
| Fe | 9 | 18.320 | 2.036 | 1.974 to 2.284 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | d | -0.023 | -0.029 | -0.174 | -0.226 |
| 2 | Sm | c | -0.026 | -0.031 | -0.191 | -0.247 |
| 3 | Mn | b | 0.000 | -0.026 | 1.867 | 1.842 |
| 4 | Fe | n | 0.001 | -0.031 | 2.005 | 1.974 |
| 5 | Fe | n | 0.001 | -0.031 | 2.005 | 1.974 |
| 6 | Fe | n | 0.001 | -0.031 | 2.005 | 1.974 |
| 7 | Fe | n | 0.001 | -0.031 | 2.005 | 1.974 |
| 8 | Fe | n | 0.001 | -0.031 | 2.005 | 1.974 |
| 9 | Fe | f | -0.004 | -0.039 | 2.047 | 2.004 |
| 10 | Fe | n | 0.001 | -0.031 | 2.005 | 1.974 |
| 11 | Fe | e | 0.011 | -0.039 | 2.312 | 2.284 |
| 12 | Fe | a | 0.004 | -0.034 | 2.218 | 2.188 |
Convex Hull: Sm-Fe-Mn
Energy above hull 0.046 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 MAGMOM12*5.0
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 = 12*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 3
Maximum reciprocal spacing0.28531 Å−1
View exact KPOINTS
pymatgen with grid density = 1069 / 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 |
| Mn | PAW_PBE Mn_pv 07Sep2000 | 13.000 | 269.865 |
| Fe | PAW_PBE Fe_pv 06Sep2000 | 14.000 | 293.238 |