NovoMag Database

Material:

Fe₃SiNi

ID:

MMD-2512

Explore database:

Compounds with the same formula: Fe₃SiNi (1 entry found)

Compounds with the same elements: Fe-Si-Ni (4 entries found)

Space group:

Crystal system	cubic
Space group number	198
Hermann-Mauguin	P2_13
Hall	P 2ac 2ab 3
Point group	23

Structure data:

Normalized formula	Fe₃SiNi
The number of formula units per unit cell	4
The total number of atoms per unit cell	20
The number of inequivalent sites per unit cell	3
Structure search	MP

Lattice parameters:

a (Å)	6.1100
b (Å)	6.1100
c (Å)	6.1100
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	228.095
Density (g/cm³)	7.406

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-259.0 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: Fe₃SiNi	1 entry found
Compounds with the same elements: Fe-Si-Ni	4 entries found
Binary compounds in Fe-Si system	47 entries found
Binary compounds in Fe-Ni system	17 entries found
Binary compounds in Si-Ni system	11 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	28.06 μ_B/cell
Averaged magnetic moment	1.40 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.43 T (= 1138.0 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^d-a	-0.02 MJ/m³ (= -0.03 meV/cell)
Magnetic easy axis	<111>
Magnetic hardness parameter, κ	0.11

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	12b	0.122290	0.206483	0.453671	2.32	.	.
2	Fe	12b	0.377710	0.793517	0.953671	2.32	.	.
3	Fe	12b	0.877710	0.706483	0.046329	2.32	.	.
4	Fe	12b	0.453671	0.122290	0.206483	2.32	.	.
5	Fe	12b	0.622290	0.293517	0.546329	2.32	.	.
6	Fe	12b	0.953671	0.377710	0.793517	2.32	.	.
7	Fe	12b	0.046329	0.877710	0.706483	2.32	.	.
8	Fe	12b	0.546329	0.622290	0.293517	2.32	.	.
9	Fe	12b	0.206483	0.453671	0.122290	2.32	.	.
10	Fe	12b	0.706483	0.046329	0.877710	2.32	.	.
11	Fe	12b	0.293517	0.546329	0.622290	2.32	.	.
12	Fe	12b	0.793517	0.953671	0.377710	2.32	.	.
13	Si	4a	0.064847	0.064847	0.064847	-0.07	.	.
14	Si	4a	0.435153	0.935153	0.564847	-0.07	.	.
15	Si	4a	0.935153	0.564847	0.435153	-0.07	.	.
16	Si	4a	0.564847	0.435153	0.935153	-0.07	.	.
17	Ni	4a	0.684967	0.684967	0.684967	0.29	.	.
18	Ni	4a	0.815033	0.315033	0.184967	0.29	.	.
19	Ni	4a	0.315033	0.184967	0.815033	0.29	.	.
20	Ni	4a	0.184967	0.815033	0.315033	0.29	.	.

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	12b	2	Fe	12b	4.26	.
1	Fe	12b	3	Fe	12b	4.21	.
1	Fe	12b	4	Fe	12b	2.58	.
1	Fe	12b	5	Fe	12b	3.15	.
1	Fe	12b	6	Fe	12b	2.54	.
1	Fe	12b	7	Fe	12b	2.58	.
1	Fe	12b	8	Fe	12b	3.76	.
1	Fe	12b	9	Fe	12b	2.58	.
1	Fe	12b	10	Fe	12b	3.76	.
1	Fe	12b	11	Fe	12b	2.54	.
1	Fe	12b	12	Fe	12b	2.58	.
1	Fe	12b	13	Si	4a	2.55	.
1	Fe	12b	14	Si	4a	2.62	.
1	Fe	12b	15	Si	4a	2.47	.
1	Fe	12b	16	Si	4a	4.23	.
1	Fe	12b	17	Ni	4a	4.21	.
1	Fe	12b	18	Ni	4a	2.58	.
1	Fe	12b	19	Ni	4a	2.51	.
1	Fe	12b	20	Ni	4a	2.57	.
2	Fe	12b	3	Fe	12b	3.15	.
2	Fe	12b	4	Fe	12b	2.58	.
2	Fe	12b	5	Fe	12b	4.21	.
2	Fe	12b	6	Fe	12b	3.76	.
2	Fe	12b	7	Fe	12b	2.58	.
2	Fe	12b	8	Fe	12b	2.54	.
2	Fe	12b	9	Fe	12b	2.54	.
2	Fe	12b	10	Fe	12b	2.58	.
2	Fe	12b	11	Fe	12b	2.58	.
2	Fe	12b	12	Fe	12b	3.76	.
2	Fe	12b	13	Si	4a	2.62	.
2	Fe	12b	14	Si	4a	2.55	.
2	Fe	12b	15	Si	4a	4.23	.
2	Fe	12b	16	Si	4a	2.47	.
2	Fe	12b	17	Ni	4a	2.58	.
2	Fe	12b	18	Ni	4a	4.21	.
2	Fe	12b	19	Ni	4a	2.57	.
2	Fe	12b	20	Ni	4a	2.51	.
3	Fe	12b	4	Fe	12b	3.76	.
3	Fe	12b	5	Fe	12b	4.26	.
3	Fe	12b	6	Fe	12b	2.58	.
3	Fe	12b	7	Fe	12b	2.54	.
3	Fe	12b	8	Fe	12b	2.58	.
3	Fe	12b	9	Fe	12b	2.58	.
3	Fe	12b	10	Fe	12b	2.54	.
3	Fe	12b	11	Fe	12b	3.76	.
3	Fe	12b	12	Fe	12b	2.58	.
3	Fe	12b	13	Si	4a	2.47	.
3	Fe	12b	14	Si	4a	4.23	.
3	Fe	12b	15	Si	4a	2.55	.
3	Fe	12b	16	Si	4a	2.62	.
3	Fe	12b	17	Ni	4a	2.51	.
3	Fe	12b	18	Ni	4a	2.57	.
3	Fe	12b	19	Ni	4a	4.21	.
3	Fe	12b	20	Ni	4a	2.58	.
4	Fe	12b	5	Fe	12b	2.54	.
4	Fe	12b	6	Fe	12b	4.26	.
4	Fe	12b	7	Fe	12b	4.21	.
4	Fe	12b	8	Fe	12b	3.15	.
4	Fe	12b	9	Fe	12b	2.58	.
4	Fe	12b	10	Fe	12b	2.58	.
4	Fe	12b	11	Fe	12b	3.76	.
4	Fe	12b	12	Fe	12b	2.54	.
4	Fe	12b	13	Si	4a	2.55	.
4	Fe	12b	14	Si	4a	2.47	.
4	Fe	12b	15	Si	4a	4.23	.
4	Fe	12b	16	Si	4a	2.62	.
4	Fe	12b	17	Ni	4a	4.21	.
4	Fe	12b	18	Ni	4a	2.51	.
4	Fe	12b	19	Ni	4a	2.57	.
4	Fe	12b	20	Ni	4a	2.58	.
5	Fe	12b	6	Fe	12b	2.58	.
5	Fe	12b	7	Fe	12b	3.76	.
5	Fe	12b	8	Fe	12b	2.58	.
5	Fe	12b	9	Fe	12b	3.76	.
5	Fe	12b	10	Fe	12b	2.58	.
5	Fe	12b	11	Fe	12b	2.58	.
5	Fe	12b	12	Fe	12b	2.54	.
5	Fe	12b	13	Si	4a	4.23	.
5	Fe	12b	14	Si	4a	2.47	.
5	Fe	12b	15	Si	4a	2.62	.
5	Fe	12b	16	Si	4a	2.55	.
5	Fe	12b	17	Ni	4a	2.57	.
5	Fe	12b	18	Ni	4a	2.51	.
5	Fe	12b	19	Ni	4a	2.58	.
5	Fe	12b	20	Ni	4a	4.21	.
6	Fe	12b	7	Fe	12b	3.15	.
6	Fe	12b	8	Fe	12b	4.21	.
6	Fe	12b	9	Fe	12b	2.58	.
6	Fe	12b	10	Fe	12b	2.58	.
6	Fe	12b	11	Fe	12b	2.54	.
6	Fe	12b	12	Fe	12b	3.76	.
6	Fe	12b	13	Si	4a	2.62	.
6	Fe	12b	14	Si	4a	4.23	.
6	Fe	12b	15	Si	4a	2.47	.
6	Fe	12b	16	Si	4a	2.55	.
6	Fe	12b	17	Ni	4a	2.58	.
6	Fe	12b	18	Ni	4a	2.57	.
6	Fe	12b	19	Ni	4a	2.51	.
6	Fe	12b	20	Ni	4a	4.21	.
7	Fe	12b	8	Fe	12b	4.26	.
7	Fe	12b	9	Fe	12b	3.76	.
7	Fe	12b	10	Fe	12b	2.54	.
7	Fe	12b	11	Fe	12b	2.58	.
7	Fe	12b	12	Fe	12b	2.58	.
7	Fe	12b	13	Si	4a	2.47	.
7	Fe	12b	14	Si	4a	2.55	.
7	Fe	12b	15	Si	4a	2.62	.
7	Fe	12b	16	Si	4a	4.23	.
7	Fe	12b	17	Ni	4a	2.51	.
7	Fe	12b	18	Ni	4a	4.21	.
7	Fe	12b	19	Ni	4a	2.58	.
7	Fe	12b	20	Ni	4a	2.57	.
8	Fe	12b	9	Fe	12b	2.54	.
8	Fe	12b	10	Fe	12b	3.76	.
8	Fe	12b	11	Fe	12b	2.58	.
8	Fe	12b	12	Fe	12b	2.58	.
8	Fe	12b	13	Si	4a	4.23	.
8	Fe	12b	14	Si	4a	2.62	.
8	Fe	12b	15	Si	4a	2.55	.
8	Fe	12b	16	Si	4a	2.47	.
8	Fe	12b	17	Ni	4a	2.57	.
8	Fe	12b	18	Ni	4a	2.58	.
8	Fe	12b	19	Ni	4a	4.21	.
8	Fe	12b	20	Ni	4a	2.51	.
9	Fe	12b	10	Fe	12b	4.21	.
9	Fe	12b	11	Fe	12b	3.15	.
9	Fe	12b	12	Fe	12b	4.26	.
9	Fe	12b	13	Si	4a	2.55	.
9	Fe	12b	14	Si	4a	4.23	.
9	Fe	12b	15	Si	4a	2.62	.
9	Fe	12b	16	Si	4a	2.47	.
9	Fe	12b	17	Ni	4a	4.21	.
9	Fe	12b	18	Ni	4a	2.57	.
9	Fe	12b	19	Ni	4a	2.58	.
9	Fe	12b	20	Ni	4a	2.51	.
10	Fe	12b	11	Fe	12b	4.26	.
10	Fe	12b	12	Fe	12b	3.15	.
10	Fe	12b	13	Si	4a	2.47	.
10	Fe	12b	14	Si	4a	2.62	.
10	Fe	12b	15	Si	4a	4.23	.
10	Fe	12b	16	Si	4a	2.55	.
10	Fe	12b	17	Ni	4a	2.51	.
10	Fe	12b	18	Ni	4a	2.58	.
10	Fe	12b	19	Ni	4a	2.57	.
10	Fe	12b	20	Ni	4a	4.21	.
11	Fe	12b	12	Fe	12b	4.21	.
11	Fe	12b	13	Si	4a	4.23	.
11	Fe	12b	14	Si	4a	2.55	.
11	Fe	12b	15	Si	4a	2.47	.
11	Fe	12b	16	Si	4a	2.62	.
11	Fe	12b	17	Ni	4a	2.57	.
11	Fe	12b	18	Ni	4a	4.21	.
11	Fe	12b	19	Ni	4a	2.51	.
11	Fe	12b	20	Ni	4a	2.58	.
12	Fe	12b	13	Si	4a	2.62	.
12	Fe	12b	14	Si	4a	2.47	.
12	Fe	12b	15	Si	4a	2.55	.
12	Fe	12b	16	Si	4a	4.23	.
12	Fe	12b	17	Ni	4a	2.58	.
12	Fe	12b	18	Ni	4a	2.51	.
12	Fe	12b	19	Ni	4a	4.21	.
12	Fe	12b	20	Ni	4a	2.57	.
13	Si	4a	14	Si	4a	3.88	.
13	Si	4a	15	Si	4a	3.88	.
13	Si	4a	16	Si	4a	3.88	.
13	Si	4a	17	Ni	4a	4.02	.
13	Si	4a	18	Ni	4a	2.28	.
13	Si	4a	19	Ni	4a	2.28	.
13	Si	4a	20	Ni	4a	2.28	.
14	Si	4a	15	Si	4a	3.88	.
14	Si	4a	16	Si	4a	3.88	.
14	Si	4a	17	Ni	4a	2.28	.
14	Si	4a	18	Ni	4a	4.02	.
14	Si	4a	19	Ni	4a	2.28	.
14	Si	4a	20	Ni	4a	2.28	.
15	Si	4a	16	Si	4a	3.88	.
15	Si	4a	17	Ni	4a	2.28	.
15	Si	4a	18	Ni	4a	2.28	.
15	Si	4a	19	Ni	4a	4.02	.
15	Si	4a	20	Ni	4a	2.28	.
16	Si	4a	17	Ni	4a	2.28	.
16	Si	4a	18	Ni	4a	2.28	.
16	Si	4a	19	Ni	4a	2.28	.
16	Si	4a	20	Ni	4a	4.02	.
17	Ni	4a	18	Ni	4a	3.88	.
17	Ni	4a	19	Ni	4a	3.88	.
17	Ni	4a	20	Ni	4a	3.88	.
18	Ni	4a	19	Ni	4a	3.88	.
18	Ni	4a	20	Ni	4a	3.88	.
19	Ni	4a	20	Ni	4a	3.88	.

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) = (10, 10, 10) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Fe3SiNi

ID:

MMD-2512

Explore database:

Compounds with the same formula: Fe3SiNi (1 entry found)

Compounds with the same elements: Fe-Si-Ni (4 entries found)

Space group:

Crystal system

cubic

Space group number

198

Hermann-Mauguin

P2_13

Hall

P 2ac 2ab 3

Point group

23

Structure data:

Normalized formula

Fe3SiNi

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

6.1100

b (Å)

6.1100

c (Å)

6.1100

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

228.095

Density (g/cm3)

7.406

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-259.0 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Fe3SiNi

1 entry found

Compounds with the same elements: Fe-Si-Ni

4 entries found

Binary compounds in Fe-Si system

47 entries found

Binary compounds in Fe-Ni system

17 entries found

Binary compounds in Si-Ni system

11 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

28.06 μB/cell

Averaged magnetic moment

1.40 μB/atom

Magnetic polarization, Js = μ0Ms

1.43 T (= 1138.0 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Kd-a

-0.02 MJ/m3 (= -0.03 meV/cell)

Magnetic easy axis

<111>

Magnetic hardness parameter, κ

0.11

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

Fe₃SiNi

Compounds with the same formula: Fe₃SiNi (1 entry found)

Fe₃SiNi

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₃SiNi

28.06 μ_B/cell

1.40 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.43 T (= 1138.0 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^d-a

-0.02 MJ/m³ (= -0.03 meV/cell)