NovoMag Database

Material:

YFe₃

ID:

MMD-1095

Explore database:

Compounds with the same formula: YFe₃ (1 entry found)

Compounds with the same elements: Y-Fe (10 entries found)

Space group:

Crystal system	hexagonal
Space group number	194
Hermann-Mauguin	P6_3/mmc
Hall	-P 6c 2c
Point group	6/mmm

Structure data:

Normalized formula	YFe₃
The number of formula units per unit cell	6
The total number of atoms per unit cell	24
The number of inequivalent sites per unit cell	6
Structure search	MP

Lattice parameters:

a (Å)	5.1163
b (Å)	5.1163
c (Å)	16.1241
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	120.000
Volume (Å³)	365.528
Density (g/cm³)	6.990

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-71.5 meV/atom
Formation energy above hull	0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: YFe₃	1 entry found
Compounds with the same elements: Y-Fe	10 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	33.37 μ_B/cell
Averaged magnetic moment	1.39 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.06 T (= 843.5 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-0.78 MJ/m³ (= -1.79 meV/cell)
Magnetic easy axis	ab plane
Magnetic hardness parameter, κ	0.94

Atomic positions (fractional coordinates) and site-specific magnetic data:

index	species	w	x	y	z	m (μ_B)	E^soc₁₀₀ (meV)	E^soc₀₀₁ (meV)
1	Y	4f	0.333333	0.666667	0.963133	-0.30	.	.
2	Y	4f	0.666667	0.333333	0.036867	-0.30	.	.
3	Y	4f	0.666667	0.333333	0.463133	-0.30	.	.
4	Y	4f	0.333333	0.666667	0.536867	-0.30	.	.
5	Y	2d	0.333333	0.666667	0.750000	-0.22	.	.
6	Y	2d	0.666667	0.333333	0.250000	-0.22	.	.
7	Fe	12k	0.166345	0.833655	0.371669	2.06	.	.
8	Fe	12k	0.166345	0.332690	0.371669	2.06	.	.
9	Fe	12k	0.667310	0.833655	0.371669	2.06	.	.
10	Fe	12k	0.833655	0.166345	0.628331	2.06	.	.
11	Fe	12k	0.833655	0.667310	0.628331	2.06	.	.
12	Fe	12k	0.332690	0.166345	0.628331	2.06	.	.
13	Fe	12k	0.833655	0.166345	0.871669	2.06	.	.
14	Fe	12k	0.833655	0.667310	0.871669	2.06	.	.
15	Fe	12k	0.332690	0.166345	0.871669	2.06	.	.
16	Fe	12k	0.166345	0.833655	0.128331	2.06	.	.
17	Fe	12k	0.166345	0.332690	0.128331	2.06	.	.
18	Fe	12k	0.667310	0.833655	0.128331	2.06	.	.
19	Fe	2c	0.333333	0.666667	0.250000	2.16	.	.
20	Fe	2c	0.666667	0.333333	0.750000	2.16	.	.
21	Fe	2b	0.000000	0.000000	0.250000	2.33	.	.
22	Fe	2b	0.000000	0.000000	0.750000	2.33	.	.
23	Fe	2a	0.000000	0.000000	0.500000	1.92	.	.
24	Fe	2a	0.000000	0.000000	0.000000	1.92	.	.

w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
E^soc_{100 (001)}: Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual E^soc values are temporarily not available while we perform maintenance.)

Terms and conditions

Site-resolved magnetic moments:

Pair-wise magnetic data:

site i			site j			distance (Å)	J_ij (meV)
1	Y	4f	2	Y	4f	3.18	.
1	Y	4f	3	Y	4f	8.59	.
1	Y	4f	4	Y	4f	6.87	.
1	Y	4f	5	Y	2d	3.44	.
1	Y	4f	6	Y	2d	5.49	.
1	Y	4f	7	Fe	12k	6.75	.
1	Y	4f	8	Fe	12k	6.75	.
1	Y	4f	9	Fe	12k	6.75	.
1	Y	4f	10	Fe	12k	5.97	.
1	Y	4f	11	Fe	12k	5.97	.
1	Y	4f	12	Fe	12k	5.97	.
1	Y	4f	13	Fe	12k	2.95	.
1	Y	4f	14	Fe	12k	2.95	.
1	Y	4f	15	Fe	12k	2.95	.
1	Y	4f	16	Fe	12k	3.05	.
1	Y	4f	17	Fe	12k	3.05	.
1	Y	4f	18	Fe	12k	3.05	.
1	Y	4f	19	Fe	2c	4.63	.
1	Y	4f	20	Fe	2c	4.53	.
1	Y	4f	21	Fe	2b	5.49	.
1	Y	4f	22	Fe	2b	4.53	.
1	Y	4f	23	Fe	2a	8.03	.
1	Y	4f	24	Fe	2a	3.01	.
2	Y	4f	3	Y	4f	6.87	.
2	Y	4f	4	Y	4f	8.59	.
2	Y	4f	5	Y	2d	5.49	.
2	Y	4f	6	Y	2d	3.44	.
2	Y	4f	7	Fe	12k	5.97	.
2	Y	4f	8	Fe	12k	5.97	.
2	Y	4f	9	Fe	12k	5.97	.
2	Y	4f	10	Fe	12k	6.75	.
2	Y	4f	11	Fe	12k	6.75	.
2	Y	4f	12	Fe	12k	6.75	.
2	Y	4f	13	Fe	12k	3.05	.
2	Y	4f	14	Fe	12k	3.05	.
2	Y	4f	15	Fe	12k	3.05	.
2	Y	4f	16	Fe	12k	2.95	.
2	Y	4f	17	Fe	12k	2.95	.
2	Y	4f	18	Fe	12k	2.95	.
2	Y	4f	19	Fe	2c	4.53	.
2	Y	4f	20	Fe	2c	4.63	.
2	Y	4f	21	Fe	2b	4.53	.
2	Y	4f	22	Fe	2b	5.49	.
2	Y	4f	23	Fe	2a	8.03	.
2	Y	4f	24	Fe	2a	3.01	.
3	Y	4f	4	Y	4f	3.18	.
3	Y	4f	5	Y	2d	5.49	.
3	Y	4f	6	Y	2d	3.44	.
3	Y	4f	7	Fe	12k	2.95	.
3	Y	4f	8	Fe	12k	2.95	.
3	Y	4f	9	Fe	12k	2.95	.
3	Y	4f	10	Fe	12k	3.05	.
3	Y	4f	11	Fe	12k	3.05	.
3	Y	4f	12	Fe	12k	3.05	.
3	Y	4f	13	Fe	12k	6.75	.
3	Y	4f	14	Fe	12k	6.75	.
3	Y	4f	15	Fe	12k	6.75	.
3	Y	4f	16	Fe	12k	5.97	.
3	Y	4f	17	Fe	12k	5.97	.
3	Y	4f	18	Fe	12k	5.97	.
3	Y	4f	19	Fe	2c	4.53	.
3	Y	4f	20	Fe	2c	4.63	.
3	Y	4f	21	Fe	2b	4.53	.
3	Y	4f	22	Fe	2b	5.49	.
3	Y	4f	23	Fe	2a	3.01	.
3	Y	4f	24	Fe	2a	8.03	.
4	Y	4f	5	Y	2d	3.44	.
4	Y	4f	6	Y	2d	5.49	.
4	Y	4f	7	Fe	12k	3.05	.
4	Y	4f	8	Fe	12k	3.05	.
4	Y	4f	9	Fe	12k	3.05	.
4	Y	4f	10	Fe	12k	2.95	.
4	Y	4f	11	Fe	12k	2.95	.
4	Y	4f	12	Fe	12k	2.95	.
4	Y	4f	13	Fe	12k	5.97	.
4	Y	4f	14	Fe	12k	5.97	.
4	Y	4f	15	Fe	12k	5.97	.
4	Y	4f	16	Fe	12k	6.75	.
4	Y	4f	17	Fe	12k	6.75	.
4	Y	4f	18	Fe	12k	6.75	.
4	Y	4f	19	Fe	2c	4.63	.
4	Y	4f	20	Fe	2c	4.53	.
4	Y	4f	21	Fe	2b	5.49	.
4	Y	4f	22	Fe	2b	4.53	.
4	Y	4f	23	Fe	2a	3.01	.
4	Y	4f	24	Fe	2a	8.03	.
5	Y	2d	6	Y	2d	8.59	.
5	Y	2d	7	Fe	12k	6.28	.
5	Y	2d	8	Fe	12k	6.28	.
5	Y	2d	9	Fe	12k	6.28	.
5	Y	2d	10	Fe	12k	3.22	.
5	Y	2d	11	Fe	12k	3.22	.
5	Y	2d	12	Fe	12k	3.22	.
5	Y	2d	13	Fe	12k	3.22	.
5	Y	2d	14	Fe	12k	3.22	.
5	Y	2d	15	Fe	12k	3.22	.
5	Y	2d	16	Fe	12k	6.28	.
5	Y	2d	17	Fe	12k	6.28	.
5	Y	2d	18	Fe	12k	6.28	.
5	Y	2d	19	Fe	2c	8.06	.
5	Y	2d	20	Fe	2c	2.95	.
5	Y	2d	21	Fe	2b	8.59	.
5	Y	2d	22	Fe	2b	2.95	.
5	Y	2d	23	Fe	2a	5.00	.
5	Y	2d	24	Fe	2a	5.00	.
6	Y	2d	7	Fe	12k	3.22	.
6	Y	2d	8	Fe	12k	3.22	.
6	Y	2d	9	Fe	12k	3.22	.
6	Y	2d	10	Fe	12k	6.28	.
6	Y	2d	11	Fe	12k	6.28	.
6	Y	2d	12	Fe	12k	6.28	.
6	Y	2d	13	Fe	12k	6.28	.
6	Y	2d	14	Fe	12k	6.28	.
6	Y	2d	15	Fe	12k	6.28	.
6	Y	2d	16	Fe	12k	3.22	.
6	Y	2d	17	Fe	12k	3.22	.
6	Y	2d	18	Fe	12k	3.22	.
6	Y	2d	19	Fe	2c	2.95	.
6	Y	2d	20	Fe	2c	8.06	.
6	Y	2d	21	Fe	2b	2.95	.
6	Y	2d	22	Fe	2b	8.59	.
6	Y	2d	23	Fe	2a	5.00	.
6	Y	2d	24	Fe	2a	5.00	.
7	Fe	12k	8	Fe	12k	2.55	.
7	Fe	12k	9	Fe	12k	2.55	.
7	Fe	12k	10	Fe	12k	5.08	.
7	Fe	12k	11	Fe	12k	4.39	.
7	Fe	12k	12	Fe	12k	4.39	.
7	Fe	12k	13	Fe	12k	8.58	.
7	Fe	12k	14	Fe	12k	8.20	.
7	Fe	12k	15	Fe	12k	8.20	.
7	Fe	12k	16	Fe	12k	3.92	.
7	Fe	12k	17	Fe	12k	4.68	.
7	Fe	12k	18	Fe	12k	4.68	.
7	Fe	12k	19	Fe	2c	2.46	.
7	Fe	12k	20	Fe	2c	6.61	.
7	Fe	12k	21	Fe	2b	2.45	.
7	Fe	12k	22	Fe	2b	6.28	.
7	Fe	12k	23	Fe	2a	2.54	.
7	Fe	12k	24	Fe	2a	6.17	.
8	Fe	12k	9	Fe	12k	2.55	.
8	Fe	12k	10	Fe	12k	4.39	.
8	Fe	12k	11	Fe	12k	5.08	.
8	Fe	12k	12	Fe	12k	4.39	.
8	Fe	12k	13	Fe	12k	8.20	.
8	Fe	12k	14	Fe	12k	8.58	.
8	Fe	12k	15	Fe	12k	8.20	.
8	Fe	12k	16	Fe	12k	4.68	.
8	Fe	12k	17	Fe	12k	3.92	.
8	Fe	12k	18	Fe	12k	4.68	.
8	Fe	12k	19	Fe	2c	2.46	.
8	Fe	12k	20	Fe	2c	6.61	.
8	Fe	12k	21	Fe	2b	2.45	.
8	Fe	12k	22	Fe	2b	6.28	.
8	Fe	12k	23	Fe	2a	2.54	.
8	Fe	12k	24	Fe	2a	6.17	.
9	Fe	12k	10	Fe	12k	4.39	.
9	Fe	12k	11	Fe	12k	4.39	.
9	Fe	12k	12	Fe	12k	5.08	.
9	Fe	12k	13	Fe	12k	8.20	.
9	Fe	12k	14	Fe	12k	8.20	.
9	Fe	12k	15	Fe	12k	8.58	.
9	Fe	12k	16	Fe	12k	4.68	.
9	Fe	12k	17	Fe	12k	4.68	.
9	Fe	12k	18	Fe	12k	3.92	.
9	Fe	12k	19	Fe	2c	2.46	.
9	Fe	12k	20	Fe	2c	6.61	.
9	Fe	12k	21	Fe	2b	2.45	.
9	Fe	12k	22	Fe	2b	6.28	.
9	Fe	12k	23	Fe	2a	2.54	.
9	Fe	12k	24	Fe	2a	6.17	.
10	Fe	12k	11	Fe	12k	2.55	.
10	Fe	12k	12	Fe	12k	2.55	.
10	Fe	12k	13	Fe	12k	3.92	.
10	Fe	12k	14	Fe	12k	4.68	.
10	Fe	12k	15	Fe	12k	4.68	.
10	Fe	12k	16	Fe	12k	8.58	.
10	Fe	12k	17	Fe	12k	8.20	.
10	Fe	12k	18	Fe	12k	8.20	.
10	Fe	12k	19	Fe	2c	6.61	.
10	Fe	12k	20	Fe	2c	2.46	.
10	Fe	12k	21	Fe	2b	6.28	.
10	Fe	12k	22	Fe	2b	2.45	.
10	Fe	12k	23	Fe	2a	2.54	.
10	Fe	12k	24	Fe	2a	6.17	.
11	Fe	12k	12	Fe	12k	2.55	.
11	Fe	12k	13	Fe	12k	4.68	.
11	Fe	12k	14	Fe	12k	3.92	.
11	Fe	12k	15	Fe	12k	4.68	.
11	Fe	12k	16	Fe	12k	8.20	.
11	Fe	12k	17	Fe	12k	8.58	.
11	Fe	12k	18	Fe	12k	8.20	.
11	Fe	12k	19	Fe	2c	6.61	.
11	Fe	12k	20	Fe	2c	2.46	.
11	Fe	12k	21	Fe	2b	6.28	.
11	Fe	12k	22	Fe	2b	2.45	.
11	Fe	12k	23	Fe	2a	2.54	.
11	Fe	12k	24	Fe	2a	6.17	.
12	Fe	12k	13	Fe	12k	4.68	.
12	Fe	12k	14	Fe	12k	4.68	.
12	Fe	12k	15	Fe	12k	3.92	.
12	Fe	12k	16	Fe	12k	8.20	.
12	Fe	12k	17	Fe	12k	8.20	.
12	Fe	12k	18	Fe	12k	8.58	.
12	Fe	12k	19	Fe	2c	6.61	.
12	Fe	12k	20	Fe	2c	2.46	.
12	Fe	12k	21	Fe	2b	6.28	.
12	Fe	12k	22	Fe	2b	2.45	.
12	Fe	12k	23	Fe	2a	2.54	.
12	Fe	12k	24	Fe	2a	6.17	.
13	Fe	12k	14	Fe	12k	2.55	.
13	Fe	12k	15	Fe	12k	2.55	.
13	Fe	12k	16	Fe	12k	5.08	.
13	Fe	12k	17	Fe	12k	4.39	.
13	Fe	12k	18	Fe	12k	4.39	.
13	Fe	12k	19	Fe	2c	6.61	.
13	Fe	12k	20	Fe	2c	2.46	.
13	Fe	12k	21	Fe	2b	6.28	.
13	Fe	12k	22	Fe	2b	2.45	.
13	Fe	12k	23	Fe	2a	6.17	.
13	Fe	12k	24	Fe	2a	2.54	.
14	Fe	12k	15	Fe	12k	2.55	.
14	Fe	12k	16	Fe	12k	4.39	.
14	Fe	12k	17	Fe	12k	5.08	.
14	Fe	12k	18	Fe	12k	4.39	.
14	Fe	12k	19	Fe	2c	6.61	.
14	Fe	12k	20	Fe	2c	2.46	.
14	Fe	12k	21	Fe	2b	6.28	.
14	Fe	12k	22	Fe	2b	2.45	.
14	Fe	12k	23	Fe	2a	6.17	.
14	Fe	12k	24	Fe	2a	2.54	.
15	Fe	12k	16	Fe	12k	4.39	.
15	Fe	12k	17	Fe	12k	4.39	.
15	Fe	12k	18	Fe	12k	5.08	.
15	Fe	12k	19	Fe	2c	6.61	.
15	Fe	12k	20	Fe	2c	2.46	.
15	Fe	12k	21	Fe	2b	6.28	.
15	Fe	12k	22	Fe	2b	2.45	.
15	Fe	12k	23	Fe	2a	6.17	.
15	Fe	12k	24	Fe	2a	2.54	.
16	Fe	12k	17	Fe	12k	2.55	.
16	Fe	12k	18	Fe	12k	2.55	.
16	Fe	12k	19	Fe	2c	2.46	.
16	Fe	12k	20	Fe	2c	6.61	.
16	Fe	12k	21	Fe	2b	2.45	.
16	Fe	12k	22	Fe	2b	6.28	.
16	Fe	12k	23	Fe	2a	6.17	.
16	Fe	12k	24	Fe	2a	2.54	.
17	Fe	12k	18	Fe	12k	2.55	.
17	Fe	12k	19	Fe	2c	2.46	.
17	Fe	12k	20	Fe	2c	6.61	.
17	Fe	12k	21	Fe	2b	2.45	.
17	Fe	12k	22	Fe	2b	6.28	.
17	Fe	12k	23	Fe	2a	6.17	.
17	Fe	12k	24	Fe	2a	2.54	.
18	Fe	12k	19	Fe	2c	2.46	.
18	Fe	12k	20	Fe	2c	6.61	.
18	Fe	12k	21	Fe	2b	2.45	.
18	Fe	12k	22	Fe	2b	6.28	.
18	Fe	12k	23	Fe	2a	6.17	.
18	Fe	12k	24	Fe	2a	2.54	.
19	Fe	2c	20	Fe	2c	8.59	.
19	Fe	2c	21	Fe	2b	2.95	.
19	Fe	2c	22	Fe	2b	8.59	.
19	Fe	2c	23	Fe	2a	5.00	.
19	Fe	2c	24	Fe	2a	5.00	.
20	Fe	2c	21	Fe	2b	8.59	.
20	Fe	2c	22	Fe	2b	2.95	.
20	Fe	2c	23	Fe	2a	5.00	.
20	Fe	2c	24	Fe	2a	5.00	.
21	Fe	2b	22	Fe	2b	8.06	.
21	Fe	2b	23	Fe	2a	4.03	.
21	Fe	2b	24	Fe	2a	4.03	.
22	Fe	2b	23	Fe	2a	4.03	.
22	Fe	2b	24	Fe	2a	4.03	.
23	Fe	2a	24	Fe	2a	8.06	.

J_ij: magnetic exchange parameter between site i and j (Individual J_ij values are temporarily not available while we perform maintenance.)

Terms and conditions

Pair-resolved magnetic exchange parameters:

Individual exchange parameters:

Methods:

DFT calculations

exchange-correlation energy functional: GGA-PBE
pseudopotential type: PAW
cutoff energy: 65.0 Ry
k-point grid: (kx, ky, kz) = (14, 14, 4) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

YFe3

ID:

MMD-1095

Explore database:

Compounds with the same formula: YFe3 (1 entry found)

Compounds with the same elements: Y-Fe (10 entries found)

Space group:

Crystal system

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

YFe3

The number of formula units per unit cell

6

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

5.1163

b (Å)

5.1163

c (Å)

16.1241

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

365.528

Density (g/cm3)

6.990

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-71.5 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: YFe3

1 entry found

Compounds with the same elements: Y-Fe

10 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

33.37 μB/cell

Averaged magnetic moment

1.39 μB/atom

Magnetic polarization, Js = μ0Ms

1.06 T (= 843.5 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-0.78 MJ/m3 (= -1.79 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.94

Atomic positions (fractional coordinates) and site-specific magnetic data:

Site-resolved magnetic moments:

Pair-wise magnetic data:

Pair-resolved magnetic exchange parameters:

Individual exchange parameters:

Methods:

YFe₃

Compounds with the same formula: YFe₃ (1 entry found)

YFe₃

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: YFe₃

33.37 μ_B/cell

1.39 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.06 T (= 843.5 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-0.78 MJ/m³ (= -1.79 meV/cell)