Home / Magnets / Sm3Ni16 (MAG-000045)

Sm₃Ni₁₆

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Overview

Magnetic flux density0.190T

Magnetization density0.016μ_B Å⁻³

Total spin moment-12.467μ_B cell⁻¹

MP-reference hull distance0.071eV atom⁻¹

Cell volume764.780Å³

Number of atoms57atoms

Chemical system Sm-Ni Calculation Converged

Final Relaxed Cell

Calculated-cell formulaNi₄₈Sm₉

a, b, c8.498, 8.498, 12.229 Å

α, β, γ90.000, 90.000, 120.000°

Cell volume764.780 Å³

Volume per atom13.417 Å³ atom⁻¹

Formula units, Z3

Final Symmetry

Space groupR-3m (No. 166)

Crystal systemTrigonal

Point group-3m

Hall symbol-R 3 2"

Pearson symbolhR19

Occupied Wyckoff Sites

Site	Element	Wyckoff position	Multiplicity	Site symmetry
Sm1	Sm	3a	3	-3m
Sm2	Sm	6c	6	3m
Ni1	Ni	18h	18	.m
Ni2	Ni	9d	9	.2/m
Ni3	Ni	18f	18	.2
Ni4	Ni	3b	3	-3m

Prototype Relationship

Cell Magnetization

Total spin moment-12.467 μ_B cell⁻¹

Moment per atom-0.219 μ_B atom⁻¹

Magnetization density0.016 μ_B Å⁻³

μ₀M0.190 T

PAW-sphere total-13.743 μ_B cell⁻¹

Interstitial remainder1.276 μ_B cell⁻¹

Sublattice Magnetization

Rare-earth sublattice0.498 μ_B

Transition-metal sublattice-14.241 μ_B

RE–TM alignmentAntiparallel

Element-Resolved Moments

Element	Atoms	PAW-sphere totalμ_B	Mean per atomμ_B atom⁻¹	Rangeμ_B
Sm	9	0.498	0.055	0.054 to 0.056
Ni	48	-14.241	-0.297	-0.347 to -0.184

Site-Resolved PAW-Sphere Moments

Site	Element	Wyckoff	sμ_B	pμ_B	dμ_B	Totalμ_B
1	Sm	a	0.002	0.006	0.046	0.054
2	Sm	a	0.002	0.006	0.046	0.054
3	Sm	c	0.002	0.006	0.048	0.056
4	Sm	c	0.002	0.006	0.048	0.056
5	Sm	c	0.002	0.006	0.048	0.056
6	Sm	c	0.002	0.006	0.048	0.056
7	Sm	c	0.002	0.006	0.048	0.056
8	Sm	c	0.002	0.006	0.048	0.056
9	Sm	a	0.002	0.006	0.046	0.054
10	Ni	h	0.001	0.006	-0.354	-0.347
11	Ni	h	0.001	0.006	-0.354	-0.347
12	Ni	h	0.001	0.006	-0.354	-0.347
13	Ni	h	0.001	0.006	-0.354	-0.347
14	Ni	h	0.001	0.006	-0.354	-0.347
15	Ni	h	0.001	0.006	-0.354	-0.347
16	Ni	h	0.001	0.006	-0.354	-0.347
17	Ni	h	0.001	0.006	-0.354	-0.347
18	Ni	h	0.001	0.006	-0.354	-0.347
19	Ni	h	0.001	0.006	-0.354	-0.347
20	Ni	h	0.001	0.006	-0.354	-0.347
21	Ni	h	0.001	0.006	-0.354	-0.347
22	Ni	h	0.001	0.006	-0.354	-0.347
23	Ni	h	0.001	0.006	-0.354	-0.347
24	Ni	h	0.001	0.006	-0.354	-0.347
25	Ni	h	0.001	0.006	-0.354	-0.347
26	Ni	d	0.000	0.008	-0.355	-0.347
27	Ni	h	0.001	0.006	-0.354	-0.347
28	Ni	h	0.001	0.006	-0.354	-0.347
29	Ni	d	0.000	0.008	-0.355	-0.347
30	Ni	d	0.000	0.008	-0.355	-0.347
31	Ni	d	0.000	0.008	-0.355	-0.347
32	Ni	d	0.000	0.008	-0.355	-0.347
33	Ni	f	0.002	0.007	-0.249	-0.240
34	Ni	f	0.002	0.007	-0.249	-0.240
35	Ni	f	0.002	0.007	-0.249	-0.240
36	Ni	f	0.002	0.007	-0.249	-0.240
37	Ni	f	0.002	0.007	-0.249	-0.240
38	Ni	d	0.000	0.008	-0.355	-0.347
39	Ni	d	0.000	0.008	-0.355	-0.347
40	Ni	d	0.000	0.008	-0.355	-0.347
41	Ni	d	0.000	0.008	-0.355	-0.347
42	Ni	f	0.002	0.007	-0.249	-0.240
43	Ni	f	0.002	0.007	-0.249	-0.240
44	Ni	f	0.002	0.007	-0.249	-0.240
45	Ni	f	0.002	0.007	-0.249	-0.240
46	Ni	f	0.002	0.007	-0.249	-0.240
47	Ni	f	0.002	0.007	-0.249	-0.240
48	Ni	b	0.001	0.007	-0.191	-0.184
49	Ni	b	0.001	0.007	-0.191	-0.184
50	Ni	b	0.001	0.007	-0.191	-0.184
51	Ni	f	0.002	0.007	-0.249	-0.240
52	Ni	f	0.002	0.007	-0.249	-0.240
53	Ni	f	0.002	0.007	-0.249	-0.240
54	Ni	f	0.002	0.007	-0.249	-0.240
55	Ni	f	0.002	0.007	-0.249	-0.240
56	Ni	f	0.002	0.007	-0.249	-0.240
57	Ni	f	0.002	0.007	-0.249	-0.240

Convex Hull: Sm-Ni

Energy above hull 0.071 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 MAGMOM57*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 = 57*5.0
NCORE = 4
NELM = 120
NSW = 100
POTIM = 0.2
PREC = Normal
SIGMA = 0.05

Brillouin-Zone Sampling

SchemeGamma

Mesh3 × 3 × 2

Maximum reciprocal spacing0.28459 Å⁻¹

View exact KPOINTS

pymatgen with grid density = 1196 / number of atoms
0
Gamma
3 3 2

PAW Potentials

Element	VASP TITEL	ZVAL	ENMAXeV
Sm	PAW_PBE Sm_3 07Sep2000	11.000	177.087
Ni	PAW_PBE Ni_pv 06Sep2000	16.000	367.945

Downloads

Structures

CIFFinal relaxed crystal structureDownload Final POSCARFinal relaxed VASP structureDownload

VASP Inputs

INCARExact calculation parametersDownload KPOINTSExact reciprocal-space samplingDownload

Sm3Ni16

Crystal Structure