Home / Magnets / Y2Fe15Mn2 (MAG-000196)

Y₂Fe₁₅Mn₂

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Overview

Magnetic flux density1.627T

Magnetization density0.140μ_B Å⁻³

Total spin moment106.397μ_B cell⁻¹

MP-reference hull distance0.056eV atom⁻¹

Cell volume761.950Å³

Number of atoms57atoms

Chemical system Y-Fe-Mn Calculation Converged

Final Relaxed Cell

Calculated-cell formulaFe₄₅Mn₆Y₆

a, b, c8.434, 8.434, 12.370 Å

α, β, γ90.000, 90.000, 120.000°

Cell volume761.950 Å³

Volume per atom13.368 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
Y1	Y	6c	6	3m
Mn1	Mn	6c	6	3m
Fe1	Fe	18g	18	.2
Fe2	Fe	18h	18	.m
Fe3	Fe	9e	9	.2/m

Prototype Relationship

Parent prototypeTh2Zn17-type (A17B2)

Parent space groupR-3m (No. 166)

AFLOW ANRL labelA17B2_hR19_166_cegh_c-001

Cell Magnetization

Total spin moment106.397 μ_B cell⁻¹

Moment per atom1.867 μ_B atom⁻¹

Magnetization density0.140 μ_B Å⁻³

μ₀M1.627 T

PAW-sphere total107.748 μ_B cell⁻¹

Interstitial remainder-1.351 μ_B cell⁻¹

Sublattice Magnetization

Rare-earth sublattice-1.536 μ_B

Transition-metal sublattice109.284 μ_B

RE–TM alignmentAntiparallel

Element-Resolved Moments

Element	Atoms	PAW-sphere totalμ_B	Mean per atomμ_B atom⁻¹	Rangeμ_B
Y	6	-1.536	-0.256	-0.256 to -0.256
Mn	6	16.224	2.704	2.704 to 2.704
Fe	45	93.060	2.068	1.558 to 2.287

Site-Resolved PAW-Sphere Moments

Site	Element	Wyckoff	sμ_B	pμ_B	dμ_B	Totalμ_B
1	Y	c	-0.020	-0.058	-0.178	-0.256
2	Y	c	-0.020	-0.058	-0.178	-0.256
3	Y	c	-0.020	-0.058	-0.178	-0.256
4	Y	c	-0.020	-0.058	-0.178	-0.256
5	Y	c	-0.020	-0.058	-0.178	-0.256
6	Y	c	-0.020	-0.058	-0.178	-0.256
7	Mn	c	0.002	-0.020	2.722	2.704
8	Mn	c	0.002	-0.020	2.722	2.704
9	Mn	c	0.002	-0.020	2.722	2.704
10	Mn	c	0.002	-0.020	2.722	2.704
11	Mn	c	0.002	-0.020	2.722	2.704
12	Mn	c	0.002	-0.020	2.722	2.704
13	Fe	g	-0.003	-0.035	2.325	2.287
14	Fe	g	-0.003	-0.035	2.325	2.287
15	Fe	g	-0.003	-0.035	2.325	2.287
16	Fe	g	-0.003	-0.035	2.325	2.287
17	Fe	g	-0.003	-0.035	2.325	2.287
18	Fe	g	-0.003	-0.035	2.325	2.287
19	Fe	g	-0.003	-0.035	2.325	2.287
20	Fe	g	-0.003	-0.035	2.325	2.287
21	Fe	g	-0.003	-0.035	2.325	2.287
22	Fe	g	-0.003	-0.035	2.325	2.287
23	Fe	g	-0.003	-0.035	2.325	2.287
24	Fe	g	-0.003	-0.035	2.325	2.287
25	Fe	g	-0.003	-0.035	2.325	2.287
26	Fe	g	-0.003	-0.035	2.325	2.287
27	Fe	g	-0.003	-0.035	2.325	2.287
28	Fe	g	-0.003	-0.035	2.325	2.287
29	Fe	g	-0.003	-0.035	2.325	2.287
30	Fe	g	-0.003	-0.035	2.325	2.287
31	Fe	h	-0.002	-0.027	2.133	2.104
32	Fe	h	-0.002	-0.027	2.133	2.104
33	Fe	h	-0.002	-0.027	2.133	2.104
34	Fe	h	-0.002	-0.027	2.133	2.104
35	Fe	h	-0.002	-0.027	2.133	2.104
36	Fe	h	-0.002	-0.027	2.133	2.104
37	Fe	h	-0.002	-0.027	2.133	2.104
38	Fe	h	-0.002	-0.027	2.133	2.104
39	Fe	e	-0.014	-0.040	1.611	1.558
40	Fe	e	-0.014	-0.040	1.611	1.558
41	Fe	e	-0.014	-0.040	1.611	1.558
42	Fe	e	-0.014	-0.040	1.611	1.558
43	Fe	e	-0.014	-0.040	1.611	1.558
44	Fe	e	-0.014	-0.040	1.611	1.558
45	Fe	h	-0.002	-0.027	2.133	2.104
46	Fe	h	-0.002	-0.027	2.133	2.104
47	Fe	h	-0.002	-0.027	2.133	2.104
48	Fe	h	-0.002	-0.027	2.133	2.104
49	Fe	h	-0.002	-0.027	2.133	2.104
50	Fe	h	-0.002	-0.027	2.133	2.104
51	Fe	h	-0.002	-0.027	2.133	2.104
52	Fe	h	-0.002	-0.027	2.133	2.104
53	Fe	h	-0.002	-0.027	2.133	2.104
54	Fe	h	-0.002	-0.027	2.133	2.104
55	Fe	e	-0.014	-0.040	1.611	1.558
56	Fe	e	-0.014	-0.040	1.611	1.558
57	Fe	e	-0.014	-0.040	1.611	1.558

Convex Hull: Y-Fe-Mn

Energy above hull 0.056 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 51*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 51*5.0
NCORE = 4
NELM = 120
NSW = 100
POTIM = 0.2
PREC = Accurate
SIGMA = 0.05
SYMPREC = 0.0001

Brillouin-Zone Sampling

SchemeGamma

Mesh3 × 3 × 2

Maximum reciprocal spacing0.28676 Å⁻¹

View exact KPOINTS

pymatgen with grid density = 1195 / number of atoms
0
Gamma
3 3 2

PAW Potentials

Element	VASP TITEL	ZVAL	ENMAXeV
Y	PAW_PBE Y_sv 06Sep2000	11.000	211.641
Mn	PAW_PBE Mn_pv 07Sep2000	13.000	269.865
Fe	PAW_PBE Fe_pv 06Sep2000	14.000	293.238

Downloads

Structures

CIFFinal relaxed crystal structureDownload Final POSCARFinal relaxed VASP structureDownload

VASP Inputs

INCARExact calculation parametersDownload KPOINTSExact reciprocal-space samplingDownload

Y2Fe15Mn2

Crystal Structure