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Sm3Fe14Mn
Ternary
Overview
Magnetic flux density1.270T
Magnetization density0.109μB Å−3
Total spin moment28.696μB cell−1
MP-reference hull distance0.036eV atom−1
Cell volume263.230Å3
Number of atoms18atoms
Chemical system Sm-Fe-Mn
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe14MnSm3
a, b, c5.068, 5.068, 11.836 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume263.230 Å3
Volume per atom14.624 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 | 2i | 2 | 3m. |
| Sm2 | Sm | 1e | 1 | -6m2 |
| Mn1 | Mn | 1c | 1 | -6m2 |
| Fe1 | Fe | 6n | 6 | .m. |
| Fe2 | Fe | 2h | 2 | 3m. |
| Fe3 | Fe | 2g | 2 | 3m. |
| Fe4 | Fe | 3k | 3 | mm2 |
| Fe5 | 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 moment28.696 μB cell−1
Moment per atom1.594 μB atom−1
Magnetization density0.109 μB Å−3
μ0M1.270 T
PAW-sphere total29.549 μB cell−1
Interstitial remainder-0.853 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.716 μB
Transition-metal sublattice30.265 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 3 | -0.716 | -0.239 | -0.247 to -0.222 |
| Mn | 1 | 1.959 | 1.959 | 1.959 to 1.959 |
| Fe | 14 | 28.306 | 2.022 | 1.901 to 2.182 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | i | -0.026 | -0.031 | -0.190 | -0.247 |
| 2 | Sm | i | -0.026 | -0.031 | -0.190 | -0.247 |
| 3 | Sm | e | -0.023 | -0.028 | -0.171 | -0.222 |
| 4 | Mn | c | 0.002 | -0.026 | 1.983 | 1.959 |
| 5 | Fe | n | 0.000 | -0.030 | 1.934 | 1.904 |
| 6 | Fe | h | 0.005 | -0.035 | 2.141 | 2.110 |
| 7 | Fe | g | 0.008 | -0.039 | 2.212 | 2.182 |
| 8 | Fe | n | 0.000 | -0.030 | 1.934 | 1.904 |
| 9 | Fe | n | 0.000 | -0.030 | 1.931 | 1.901 |
| 10 | Fe | n | 0.000 | -0.030 | 1.931 | 1.901 |
| 11 | Fe | n | 0.000 | -0.030 | 1.934 | 1.904 |
| 12 | Fe | g | 0.008 | -0.038 | 2.209 | 2.178 |
| 13 | Fe | h | 0.005 | -0.035 | 2.137 | 2.106 |
| 14 | Fe | k | 0.001 | -0.034 | 2.128 | 2.096 |
| 15 | Fe | n | 0.000 | -0.030 | 1.931 | 1.901 |
| 16 | Fe | k | 0.001 | -0.034 | 2.128 | 2.096 |
| 17 | Fe | k | 0.001 | -0.034 | 2.128 | 2.096 |
| 18 | Fe | a | -0.004 | -0.038 | 2.069 | 2.027 |
Convex Hull: Sm-Fe-Mn
Energy above hull 0.036 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 MAGMOM18*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 = 18*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 2
Maximum reciprocal spacing0.28633 Å−1
View exact KPOINTS
pymatgen with grid density = 1054 / 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 |
| Mn | PAW_PBE Mn_pv 07Sep2000 | 13.000 | 269.865 |
| Fe | PAW_PBE Fe_pv 06Sep2000 | 14.000 | 293.238 |