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Sm3Ni14Cr
Ternary
Overview
Magnetic flux density0.037T
Magnetization density0.003μB Å−3
Total spin moment1.600μB cell−1
MP-reference hull distance0.060eV atom−1
Cell volume503.650Å3
Number of atoms36atoms
Chemical system Sm-Ni-Cr
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaCr2Ni28Sm6
a, b, c11.870, 4.950, 8.572 Å
α, β, γ90.000, 90.000, 90.000°
Cell volume503.650 Å3
Volume per atom13.990 Å3 atom−1
Formula units, Z2
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 | 4g | 4 | 3m. |
| Sm2 | Sm | 2b | 2 | -6m2 |
| Cr1 | Cr | 2f | 2 | -6m2 |
| Ni1 | Ni | 8n | 8 | .m. |
| Ni2 | Ni | 2j | 2 | mm2 |
| Ni3 | Ni | 4n | 4 | .m. |
| Ni4 | Ni | 4h | 4 | 3m. |
| Ni5 | Ni | 4i | 4 | 3m. |
| Ni6 | Ni | 4j | 4 | mm2 |
| Ni7 | Ni | 2d | 2 | -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 moment1.600 μB cell−1
Moment per atom0.044 μB atom−1
Magnetization density0.003 μB Å−3
μ0M0.037 T
PAW-sphere total0.780 μB cell−1
Interstitial remainder0.820 μB cell−1
Sublattice Magnetization
Rare-earth sublattice0.330 μB
Transition-metal sublattice0.450 μB
RE–TM alignmentParallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 6 | 0.330 | 0.055 | 0.038 to 0.089 |
| Cr | 2 | 5.358 | 2.679 | 2.679 to 2.679 |
| Ni | 28 | -4.908 | -0.175 | -0.391 to 0.151 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | g | 0.001 | 0.004 | 0.033 | 0.038 |
| 2 | Sm | g | 0.001 | 0.004 | 0.033 | 0.038 |
| 3 | Sm | g | 0.001 | 0.004 | 0.033 | 0.038 |
| 4 | Sm | g | 0.001 | 0.004 | 0.033 | 0.038 |
| 5 | Sm | b | 0.002 | 0.016 | 0.071 | 0.089 |
| 6 | Sm | b | 0.002 | 0.016 | 0.071 | 0.089 |
| 7 | Cr | f | 0.044 | 0.040 | 2.594 | 2.679 |
| 8 | Cr | f | 0.044 | 0.040 | 2.594 | 2.679 |
| 9 | Ni | n | -0.002 | 0.003 | -0.085 | -0.084 |
| 10 | Ni | n | -0.002 | 0.003 | -0.085 | -0.084 |
| 11 | Ni | n | -0.002 | 0.003 | -0.085 | -0.084 |
| 12 | Ni | n | -0.002 | 0.003 | -0.085 | -0.084 |
| 13 | Ni | j | 0.000 | 0.006 | -0.391 | -0.385 |
| 14 | Ni | j | 0.000 | 0.006 | -0.391 | -0.385 |
| 15 | Ni | n | -0.002 | 0.003 | -0.085 | -0.084 |
| 16 | Ni | n | -0.002 | 0.003 | -0.085 | -0.084 |
| 17 | Ni | n | -0.002 | 0.003 | -0.095 | -0.095 |
| 18 | Ni | n | -0.002 | 0.003 | -0.095 | -0.095 |
| 19 | Ni | n | -0.002 | 0.003 | -0.095 | -0.095 |
| 20 | Ni | n | -0.002 | 0.003 | -0.095 | -0.095 |
| 21 | Ni | n | -0.002 | 0.003 | -0.085 | -0.084 |
| 22 | Ni | n | -0.002 | 0.003 | -0.085 | -0.084 |
| 23 | Ni | h | -0.000 | 0.007 | -0.246 | -0.239 |
| 24 | Ni | h | -0.000 | 0.007 | -0.246 | -0.239 |
| 25 | Ni | i | -0.001 | 0.003 | -0.219 | -0.217 |
| 26 | Ni | i | -0.001 | 0.003 | -0.219 | -0.217 |
| 27 | Ni | i | -0.001 | 0.003 | -0.219 | -0.217 |
| 28 | Ni | i | -0.001 | 0.003 | -0.219 | -0.217 |
| 29 | Ni | h | -0.000 | 0.007 | -0.246 | -0.239 |
| 30 | Ni | h | -0.000 | 0.007 | -0.246 | -0.239 |
| 31 | Ni | j | 0.000 | 0.005 | -0.397 | -0.391 |
| 32 | Ni | j | 0.000 | 0.005 | -0.397 | -0.391 |
| 33 | Ni | j | 0.000 | 0.005 | -0.397 | -0.391 |
| 34 | Ni | j | 0.000 | 0.005 | -0.397 | -0.391 |
| 35 | Ni | d | -0.007 | -0.004 | 0.162 | 0.151 |
| 36 | Ni | d | -0.007 | -0.004 | 0.162 | 0.151 |
Convex Hull: Sm-Ni-Cr
Energy above hull 0.060 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 MAGMOM36*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 = 36*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh2 × 5 × 2
Maximum reciprocal spacing0.36649 Å−1
View exact KPOINTS
pymatgen with grid density = 1172 / number of atoms 0 Gamma 2 5 2
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 |
| Ni | PAW_PBE Ni_pv 06Sep2000 | 16.000 | 367.945 |