Home / Magnets / YNi10Ti2 (MAG-000147)

YNi₁₀Ti₂

Ternary

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Overview

Magnetic flux density0.001T

Magnetization density0.000μ_B Å⁻³

Total spin moment-0.048μ_B cell⁻¹

MP-reference hull distance0.089eV atom⁻¹

Cell volume331.720Å³

Number of atoms26atoms

Chemical system Y-Ni-Ti Calculation Converged

Final Relaxed Cell

Calculated-cell formulaNi₂₀Ti₄Y₂

a, b, c3.672, 3.672, 24.604 Å

α, β, γ90.000, 90.000, 90.000°

Cell volume331.720 Å³

Volume per atom12.758 Å³ atom⁻¹

Formula units, Z2

Final Symmetry

Space groupI4/mmm (No. 139)

Crystal systemTetragonal

Point group4/mmm

Hall symbol-I 4 2

Pearson symboltI26

Occupied Wyckoff Sites

Site	Element	Wyckoff position	Multiplicity	Site symmetry
Y1	Y	2a	2	4/mmm
Ti1	Ti	4e	4	4mm
Ni1	Ni	8g	8	2mm.
Ni2	Ni	4e	4	4mm
Ni3	Ni	4d	4	-4m2
Ni4	Ni	4e	4	4mm

Prototype Relationship

Cell Magnetization

Total spin moment-0.048 μ_B cell⁻¹

Moment per atom-0.002 μ_B atom⁻¹

Magnetization density0.000 μ_B Å⁻³

μ₀M0.001 T

PAW-sphere total-0.036 μ_B cell⁻¹

Interstitial remainder-0.012 μ_B cell⁻¹

Sublattice Magnetization

Rare-earth sublattice0.000 μ_B

Transition-metal sublattice-0.036 μ_B

RE–TM alignmentOne_sublattice_near_zero

Element-Resolved Moments

Element	Atoms	PAW-sphere totalμ_B	Mean per atomμ_B atom⁻¹	Rangeμ_B
Y	2	0.000	0.000	0.000 to 0.000
Ti	4	0.004	0.001	0.001 to 0.001
Ni	20	-0.040	-0.002	-0.003 to -0.001

Site-Resolved PAW-Sphere Moments

Site	Element	Wyckoff	sμ_B	dμ_B	Totalμ_B
1	Y	a	0.000	0.000	0.000
2	Y	a	0.000	0.000	0.000
3	Ti	e	-0.000	0.001	0.001
4	Ti	e	-0.000	0.001	0.001
5	Ti	e	-0.000	0.001	0.001
6	Ti	e	-0.000	0.001	0.001
7	Ni	g	0.000	-0.002	-0.002
8	Ni	g	0.000	-0.002	-0.002
9	Ni	g	0.000	-0.002	-0.002
10	Ni	g	0.000	-0.002	-0.002
11	Ni	g	0.000	-0.002	-0.002
12	Ni	g	0.000	-0.002	-0.002
13	Ni	g	0.000	-0.002	-0.002
14	Ni	g	0.000	-0.002	-0.002
15	Ni	e	0.000	-0.001	-0.001
16	Ni	e	0.000	-0.001	-0.001
17	Ni	e	0.000	-0.001	-0.001
18	Ni	e	0.000	-0.001	-0.001
19	Ni	d	0.000	-0.002	-0.002
20	Ni	d	0.000	-0.002	-0.002
21	Ni	e	0.000	-0.003	-0.003
22	Ni	e	0.000	-0.003	-0.003
23	Ni	e	0.000	-0.003	-0.003
24	Ni	e	0.000	-0.003	-0.003
25	Ni	d	0.000	-0.002	-0.002
26	Ni	d	0.000	-0.002	-0.002

Convex Hull: Y-Ni-Ti

Energy above hull 0.089 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

PrecisionAccurate

Electronic convergence1e-05 eV

Ionic convergence-0.01 eV Å⁻¹

Initial MAGMOM6*0.6 20*5.0

RelaxationIBRION 1, ISIF 3, NSW 100

View exact INCAR

ADDGRID = True
ALGO = Normal
EDIFF = 1e-05
EDIFFG = -0.01
ENCUT = 520.0
IBRION = 1
ISIF = 3
ISMEAR = 1
ISPIN = 2
LAECHG = False
LASPH = True
LCHARG = False
LMAXMIX = 4
LORBIT = 11
LREAL = Auto
LWAVE = False
MAGMOM = 6*0.6 20*5.0
NCORE = 4
NELM = 120
NSW = 100
POTIM = 0.2
PREC = Accurate
SIGMA = 0.05
SYMPREC = 0.0001

Brillouin-Zone Sampling

SchemeGamma

Mesh6 × 6 × 1

Maximum reciprocal spacing0.28520 Å⁻¹

View exact KPOINTS

pymatgen with grid density = 1263 / number of atoms
0
Gamma
6 6 1

PAW Potentials

Element	VASP TITEL	ZVAL	ENMAXeV
Y	PAW_PBE Y_sv 06Sep2000	11.000	211.641
Ti	PAW_PBE Ti_pv 07Sep2000	10.000	222.338
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

YNi10Ti2

Crystal Structure