Home / Magnets / Sm3Ni16 (MAG-000044)

Sm₃Ni₁₆

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Overview

Magnetic flux density0.202T

Magnetization density0.017μ_B Å⁻³

Total spin moment-8.806μ_B cell⁻¹

MP-reference hull distance0.055eV atom⁻¹

Cell volume510.410Å³

Number of atoms38atoms

Chemical system Sm-Ni Calculation Converged

Final Relaxed Cell

Calculated-cell formulaNi₃₂Sm₆

a, b, c8.498, 4.907, 12.241 Å

α, β, γ90.000, 89.948, 90.000°

Cell volume510.410 Å³

Volume per atom13.432 Å³ atom⁻¹

Formula units, Z2

Final Symmetry

Space groupP6/mmm (No. 191)

Crystal systemHexagonal

Point group6/mmm

Hall symbol-P 6 2

Pearson symbolhP19

Occupied Wyckoff Sites

Site	Element	Wyckoff position	Multiplicity	Site symmetry
Sm1	Sm	4e	4	6mm
Sm2	Sm	2a	2	6/mmm
Ni1	Ni	4g	4	mmm
Ni2	Ni	8i	8	2mm
Ni3	Ni	4i	4	2mm
Ni4	Ni	8h	8	3m.
Ni5	Ni	2b	2	6/mmm
Ni6	Ni	4c	4	-6m2
Ni7	Ni	2g	2	mmm

Prototype Relationship

Cell Magnetization

Total spin moment-8.806 μ_B cell⁻¹

Moment per atom-0.232 μ_B atom⁻¹

Magnetization density0.017 μ_B Å⁻³

μ₀M0.202 T

PAW-sphere total-9.722 μ_B cell⁻¹

Interstitial remainder0.916 μ_B cell⁻¹

Sublattice Magnetization

Rare-earth sublattice0.342 μ_B

Transition-metal sublattice-10.064 μ_B

RE–TM alignmentAntiparallel

Element-Resolved Moments

Element	Atoms	PAW-sphere totalμ_B	Mean per atomμ_B atom⁻¹	Rangeμ_B
Sm	6	0.342	0.057	0.056 to 0.059
Ni	32	-10.064	-0.315	-0.439 to -0.123

Site-Resolved PAW-Sphere Moments

Site	Element	Wyckoff	sμ_B	pμ_B	dμ_B	Totalμ_B
1	Sm	e	0.003	0.006	0.048	0.056
2	Sm	e	0.003	0.006	0.048	0.056
3	Sm	e	0.003	0.006	0.048	0.056
4	Sm	e	0.003	0.006	0.048	0.056
5	Sm	a	0.001	0.006	0.052	0.059
6	Sm	a	0.001	0.006	0.052	0.059
7	Ni	g	0.001	0.007	-0.446	-0.438
8	Ni	g	0.001	0.007	-0.446	-0.438
9	Ni	i	0.001	0.007	-0.329	-0.322
10	Ni	i	0.001	0.007	-0.329	-0.322
11	Ni	i	0.001	0.007	-0.335	-0.327
12	Ni	i	0.001	0.007	-0.335	-0.327
13	Ni	g	0.001	0.007	-0.446	-0.438
14	Ni	g	0.001	0.007	-0.446	-0.438
15	Ni	i	0.001	0.007	-0.329	-0.322
16	Ni	i	0.001	0.007	-0.329	-0.322
17	Ni	i	0.001	0.007	-0.330	-0.322
18	Ni	i	0.001	0.007	-0.330	-0.322
19	Ni	i	0.001	0.007	-0.330	-0.322
20	Ni	i	0.001	0.007	-0.330	-0.322
21	Ni	h	0.001	0.007	-0.293	-0.285
22	Ni	h	0.001	0.007	-0.293	-0.285
23	Ni	h	0.001	0.007	-0.292	-0.284
24	Ni	h	0.001	0.007	-0.292	-0.284
25	Ni	b	0.005	0.008	-0.135	-0.123
26	Ni	b	0.005	0.008	-0.135	-0.123
27	Ni	h	0.001	0.007	-0.292	-0.284
28	Ni	h	0.001	0.007	-0.292	-0.284
29	Ni	i	0.001	0.007	-0.335	-0.326
30	Ni	i	0.001	0.007	-0.335	-0.326
31	Ni	c	0.001	0.007	-0.265	-0.258
32	Ni	c	0.001	0.007	-0.265	-0.258
33	Ni	h	0.001	0.007	-0.292	-0.285
34	Ni	h	0.001	0.007	-0.292	-0.285
35	Ni	c	0.001	0.007	-0.265	-0.257
36	Ni	c	0.001	0.007	-0.265	-0.257
37	Ni	g	0.001	0.007	-0.446	-0.439
38	Ni	g	0.001	0.007	-0.446	-0.439

Convex Hull: Sm-Ni

Energy above hull 0.055 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 MAGMOM38*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 = 38*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 spacing0.36970 Å⁻¹

View exact KPOINTS

pymatgen with grid density = 1148 / 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
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