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Sm2Fe9Cr
Ternary
Overview
Magnetic flux density1.071T
Magnetization density0.092μB Å−3
Total spin moment16.431μB cell−1
MP-reference hull distance0.052eV atom−1
Cell volume178.830Å3
Number of atoms12atoms
Chemical system Sm-Fe-Cr
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCrFe9Sm2
a, b, c5.092, 5.092, 7.963 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume178.830 Å3
Volume per atom14.903 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 | 1f | 1 | -6m2 |
| Sm2 | Sm | 1e | 1 | -6m2 |
| Cr1 | Cr | 1c | 1 | -6m2 |
| Fe1 | Fe | 6n | 6 | .m. |
| Fe2 | Fe | 1b | 1 | -6m2 |
| Fe3 | Fe | 1a | 1 | -6m2 |
| Fe4 | Fe | 1d | 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 moment16.431 μB cell−1
Moment per atom1.369 μB atom−1
Magnetization density0.092 μB Å−3
μ0M1.071 T
PAW-sphere total17.129 μB cell−1
Interstitial remainder-0.698 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.517 μB
Transition-metal sublattice17.646 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 2 | -0.517 | -0.259 | -0.260 to -0.257 |
| Cr | 1 | -2.224 | -2.224 | -2.224 to -2.224 |
| Fe | 9 | 19.870 | 2.208 | 2.165 to 2.448 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | f | -0.024 | -0.031 | -0.206 | -0.260 |
| 2 | Sm | e | -0.016 | -0.037 | -0.204 | -0.257 |
| 3 | Cr | c | -0.051 | -0.086 | -2.087 | -2.224 |
| 4 | Fe | n | 0.007 | -0.023 | 2.182 | 2.165 |
| 5 | Fe | n | 0.007 | -0.023 | 2.182 | 2.165 |
| 6 | Fe | n | 0.007 | -0.023 | 2.182 | 2.165 |
| 7 | Fe | n | 0.007 | -0.023 | 2.182 | 2.165 |
| 8 | Fe | n | 0.007 | -0.023 | 2.182 | 2.165 |
| 9 | Fe | b | 0.016 | -0.050 | 2.483 | 2.448 |
| 10 | Fe | n | 0.007 | -0.023 | 2.182 | 2.165 |
| 11 | Fe | a | 0.013 | -0.005 | 2.158 | 2.166 |
| 12 | Fe | d | 0.008 | -0.032 | 2.291 | 2.266 |
Convex Hull: Sm-Fe-Cr
Energy above hull 0.052 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 spacing0.28494 Å−1
View exact KPOINTS
pymatgen with grid density = 1109 / 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 |
| Cr | PAW_PBE Cr_pv 07Sep2000 | 12.000 | 265.683 |
| Fe | PAW_PBE Fe_pv 06Sep2000 | 14.000 | 293.238 |