NovoMag Database

Material:

Fe₃Ni₃B₂

ID:

MMD-151

Explore database:

Compounds with the same formula: Fe₃Ni₃B₂ (2 entries found)

Compounds with the same elements: Fe-Ni-B (15 entries found)

Space group:

Crystal system	orthorhombic
Space group number	38
Hermann-Mauguin	Amm2
Hall	A 2 -2
Point group	mm2

Structure data:

Normalized formula	Fe₃Ni₃B₂
The number of formula units per unit cell	2
The total number of atoms per unit cell	16
The number of inequivalent sites per unit cell	8
Structure search	AGA search

Lattice parameters:

a (Å)	3.3730
b (Å)	3.3880
c (Å)	13.4420
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	153.611
Density (g/cm³)	7.896

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	18.7 meV/atom
Formation energy above hull

Phase diagram:

The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Fe₃Ni₃B₂	2 entries found
Compounds with the same elements: Fe-Ni-B	15 entries found
Binary compounds in Fe-Ni system	17 entries found
Binary compounds in Fe-B system	14 entries found
Binary compounds in Ni-B system	7 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	10.01 μ_B/cell
Averaged magnetic moment	0.63 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.76 T (= 604.8 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.62 MJ/m³ (= 0.59 meV/cell)
Magnetic anisotropy constant, K^b-c	0.51 MJ/m³ (= 0.49 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.10 MJ/m³ (= -0.10 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	1.17

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	Fe	2b	0.500000	0.000000	0.346690	1.40	.	.
2	Fe	2b	0.000000	0.000000	0.845810	1.60	.	.
3	Fe	2a	0.500000	0.000000	0.973430	1.45	.	.
4	Fe	2a	0.500000	0.500000	0.846690	1.40	.	.
5	Fe	2b	0.000000	0.500000	0.345810	1.60	.	.
6	Fe	2b	0.500000	0.500000	0.473430	1.45	.	.
7	Ni	2a	0.000000	0.000000	0.476230	0.25	.	.
8	Ni	2a	0.000000	0.000000	0.209100	0.17	.	.
9	Ni	2a	0.500000	0.000000	0.613780	0.15	.	.
10	Ni	2a	0.000000	0.500000	0.976230	0.25	.	.
11	Ni	2b	0.000000	0.500000	0.709100	0.17	.	.
12	Ni	2b	0.500000	0.500000	0.113780	0.15	.	.
13	B	2a	0.000000	0.000000	0.062680	-0.04	.	.
14	B	2a	0.500000	0.000000	0.758270	-0.05	.	.
15	B	2b	0.000000	0.500000	0.562680	-0.04	.	.
16	B	2b	0.500000	0.500000	0.258270	-0.05	.	.

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	Fe	2b	2	Fe	2b	6.92	.
1	Fe	2b	3	Fe	2a	5.02	.
1	Fe	2b	4	Fe	2a	6.93	.
1	Fe	2b	5	Fe	2b	2.39	.
1	Fe	2b	6	Fe	2b	2.40	.
1	Fe	2b	7	Ni	2a	2.42	.
1	Fe	2b	8	Ni	2a	2.50	.
1	Fe	2b	9	Ni	2a	3.59	.
1	Fe	2b	10	Ni	2a	5.52	.
1	Fe	2b	11	Ni	2b	5.43	.
1	Fe	2b	12	Ni	2b	3.56	.
1	Fe	2b	13	B	2a	4.17	.
1	Fe	2b	14	B	2a	5.53	.
1	Fe	2b	15	B	2b	3.76	.
1	Fe	2b	16	B	2b	2.07	.
2	Fe	2b	3	Fe	2a	2.41	.
2	Fe	2b	4	Fe	2a	2.39	.
2	Fe	2b	5	Fe	2b	6.93	.
2	Fe	2b	6	Fe	2b	5.55	.
2	Fe	2b	7	Ni	2a	4.97	.
2	Fe	2b	8	Ni	2a	4.88	.
2	Fe	2b	9	Ni	2a	3.55	.
2	Fe	2b	10	Ni	2a	2.44	.
2	Fe	2b	11	Ni	2b	2.50	.
2	Fe	2b	12	Ni	2b	4.32	.
2	Fe	2b	13	B	2a	2.92	.
2	Fe	2b	14	B	2a	2.06	.
2	Fe	2b	15	B	2b	4.17	.
2	Fe	2b	16	B	2b	6.04	.
3	Fe	2a	4	Fe	2a	2.40	.
3	Fe	2a	5	Fe	2b	5.55	.
3	Fe	2a	6	Fe	2b	6.93	.
3	Fe	2a	7	Ni	2a	6.89	.
3	Fe	2a	8	Ni	2a	3.59	.
3	Fe	2a	9	Ni	2a	4.83	.
3	Fe	2a	10	Ni	2a	2.39	.
3	Fe	2a	11	Ni	2b	4.28	.
3	Fe	2a	12	Ni	2b	2.54	.
3	Fe	2a	13	B	2a	2.07	.
3	Fe	2a	14	B	2a	2.89	.
3	Fe	2a	15	B	2b	6.02	.
3	Fe	2a	16	B	2b	4.19	.
4	Fe	2a	5	Fe	2b	6.92	.
4	Fe	2a	6	Fe	2b	5.02	.
4	Fe	2a	7	Ni	2a	5.52	.
4	Fe	2a	8	Ni	2a	5.43	.
4	Fe	2a	9	Ni	2a	3.56	.
4	Fe	2a	10	Ni	2a	2.42	.
4	Fe	2a	11	Ni	2b	2.50	.
4	Fe	2a	12	Ni	2b	3.59	.
4	Fe	2a	13	B	2a	3.76	.
4	Fe	2a	14	B	2a	2.07	.
4	Fe	2a	15	B	2b	4.17	.
4	Fe	2a	16	B	2b	5.53	.
5	Fe	2b	6	Fe	2b	2.41	.
5	Fe	2b	7	Ni	2a	2.44	.
5	Fe	2b	8	Ni	2a	2.50	.
5	Fe	2b	9	Ni	2a	4.32	.
5	Fe	2b	10	Ni	2a	4.97	.
5	Fe	2b	11	Ni	2b	4.88	.
5	Fe	2b	12	Ni	2b	3.55	.
5	Fe	2b	13	B	2a	4.17	.
5	Fe	2b	14	B	2a	6.04	.
5	Fe	2b	15	B	2b	2.92	.
5	Fe	2b	16	B	2b	2.06	.
6	Fe	2b	7	Ni	2a	2.39	.
6	Fe	2b	8	Ni	2a	4.28	.
6	Fe	2b	9	Ni	2a	2.54	.
6	Fe	2b	10	Ni	2a	6.89	.
6	Fe	2b	11	Ni	2b	3.59	.
6	Fe	2b	12	Ni	2b	4.83	.
6	Fe	2b	13	B	2a	6.02	.
6	Fe	2b	14	B	2a	4.19	.
6	Fe	2b	15	B	2b	2.07	.
6	Fe	2b	16	B	2b	2.89	.
7	Ni	2a	8	Ni	2a	3.59	.
7	Ni	2a	9	Ni	2a	2.50	.
7	Ni	2a	10	Ni	2a	6.93	.
7	Ni	2a	11	Ni	2b	3.56	.
7	Ni	2a	12	Ni	2b	5.43	.
7	Ni	2a	13	B	2a	5.56	.
7	Ni	2a	14	B	2a	4.15	.
7	Ni	2a	15	B	2b	2.05	.
7	Ni	2a	16	B	2b	3.78	.
8	Ni	2a	9	Ni	2a	5.70	.
8	Ni	2a	10	Ni	2a	3.56	.
8	Ni	2a	11	Ni	2b	6.93	.
8	Ni	2a	12	Ni	2b	2.71	.
8	Ni	2a	13	B	2a	1.97	.
8	Ni	2a	14	B	2a	6.29	.
8	Ni	2a	15	B	2b	5.05	.
8	Ni	2a	16	B	2b	2.48	.
9	Ni	2a	10	Ni	2a	5.43	.
9	Ni	2a	11	Ni	2b	2.71	.
9	Ni	2a	12	Ni	2b	6.93	.
9	Ni	2a	13	B	2a	6.27	.
9	Ni	2a	14	B	2a	1.94	.
9	Ni	2a	15	B	2b	2.49	.
9	Ni	2a	16	B	2b	5.07	.
10	Ni	2a	11	Ni	2b	3.59	.
10	Ni	2a	12	Ni	2b	2.50	.
10	Ni	2a	13	B	2a	2.05	.
10	Ni	2a	14	B	2a	3.78	.
10	Ni	2a	15	B	2b	5.56	.
10	Ni	2a	16	B	2b	4.15	.
11	Ni	2b	12	Ni	2b	5.70	.
11	Ni	2b	13	B	2a	5.05	.
11	Ni	2b	14	B	2a	2.48	.
11	Ni	2b	15	B	2b	1.97	.
11	Ni	2b	16	B	2b	6.29	.
12	Ni	2b	13	B	2a	2.49	.
12	Ni	2b	14	B	2a	5.07	.
12	Ni	2b	15	B	2b	6.27	.
12	Ni	2b	16	B	2b	1.94	.
13	B	2a	14	B	2a	4.43	.
13	B	2a	15	B	2b	6.93	.
13	B	2a	16	B	2b	3.55	.
14	B	2a	15	B	2b	3.55	.
14	B	2a	16	B	2b	6.93	.
15	B	2b	16	B	2b	4.43	.

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) = (18, 18, 4) for magnetic anisotropy calculations
package: QE (v6.3)

LMTO-GF calculations

k-point grid: (kx, ky, kz) =
energy mesh: 41 points on an elliptical contour
package: Questaal (v7)

Material:

Fe3Ni3B2

ID:

MMD-151

Explore database:

Compounds with the same formula: Fe3Ni3B2 (2 entries found)

Compounds with the same elements: Fe-Ni-B (15 entries found)

Space group:

Crystal system

orthorhombic

Space group number

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

Fe3Ni3B2

The number of formula units per unit cell

2

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

8

Structure search

AGA search

Lattice parameters:

a (Å)

3.3730

b (Å)

3.3880

c (Å)

13.4420

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

153.611

Density (g/cm3)

7.896

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

18.7 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Fe3Ni3B2

2 entries found

Compounds with the same elements: Fe-Ni-B

15 entries found

Binary compounds in Fe-Ni system

17 entries found

Binary compounds in Fe-B system

14 entries found

Binary compounds in Ni-B system

7 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

10.01 μB/cell

Averaged magnetic moment

0.63 μB/atom

Magnetic polarization, Js = μ0Ms

0.76 T (= 604.8 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.62 MJ/m3 (= 0.59 meV/cell)

Magnetic anisotropy constant, Kb-c

0.51 MJ/m3 (= 0.49 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.10 MJ/m3 (= -0.10 meV/cell)

Magnetic easy axis

Fe₃Ni₃B₂

Compounds with the same formula: Fe₃Ni₃B₂ (2 entries found)

Fe₃Ni₃B₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₃Ni₃B₂

10.01 μ_B/cell

0.63 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.76 T (= 604.8 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.62 MJ/m³ (= 0.59 meV/cell)

Magnetic anisotropy constant, K^b-c

0.51 MJ/m³ (= 0.49 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.10 MJ/m³ (= -0.10 meV/cell)